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 2005 ------------------------------------------------------------------- input from ZMAT file ------------------------------------------------------------------- CCSD(T)/D-AUG-PVQZ STATIC POLARIZIBILITY OF HYDROGEN FLUORIDE F H 1 R R=0.9169 *ACES2(CALC=CCSD(T),BASIS=D-AUG-PVQZ,PROP=SECOND_ORDER SCF_CONV=10,CC_CONV=10,LINEQ_CONV=10 CC_PROG=ECC,ABCDTYPE=AOBASIS MEMORY=50000000) ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL CCSD(T) [ 22] *** 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 STAT_POL [ 2] *** 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- 12 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ 50000000 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 D-AUG-PVQZ [ 40] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB CANONICAL [ 1] *** 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 PARTIAL [ 2] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT NONE [ 0] *** LINEQ_CONV IZTACN 10D- 10 cycles TREAT_PERT ITREAT SIMULTANEOUS [ 0] *** ESTATE_PROP IEXPRP OFF [ 0] *** GEO_MAXCYC IOPTCY 50 *** ABCDTYPE IABCDT AOBASIS [ 2] *** 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 DIRECT [ 1] *** 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] *** GEO_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 *** MRCC_INPUT IMRCC ON [ 1] *** GIAO IGIAO OFF [ 1] *** EOM_NSING IEOMSI 10D- 0 *** EOM_NTRIP IEOMTR 10D- 0 *** EOM_NSTATES IMRCCD DAVIDSON [ 0] *** MRCC_DIAG 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] *** ------------------------------------------------------------------- 2 entries found in Z-matrix Job Title : CCSD(T)/D-AUG-PVQZ STATIC POLARIZIBILITY OF HYDROGEN FLUORIDE 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 H 1 R *Initial values for internal coordinates* Name Value R 0.916900 -------------------------------------------------------------------------------- 1 F 9 18.99840 2 H 1 1.00783 Rotational constants (in cm-1): 20.9515224204 20.9515224204 Rotational constants (in MHz): 628110.9285208166 628110.9285208166 ******************************************************************************** The full molecular point group is CXv . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 5.19423 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 0.08728525 H 1 0.00000000 0.00000000 -1.64540500 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) F H [ 1] [ 2] F [ 1] 0.00000 H [ 2] 0.91690 0.00000 Rotational constants (in cm-1): 20.9515224204 0.0000000000 Rotational constants (in MHz): 628110.9285208166 0.0000000000 F:D-AUG-PVQZ is generated from 1 augmentation of F:AUG-PVQZ F:D-AUG-PVQZ is generated from 1 augmentation of F:AUG-PVQZ H:D-AUG-PVQZ is generated from 1 augmentation of H:AUG-PVQZ H:D-AUG-PVQZ is generated from 1 augmentation of H:AUG-PVQZ There are 167 basis functions. in runit xjoda 0 54 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) *** CCSD(T)/D-AUG-PVQZ STATIC POLARIZIBILITY OF HYDROGEN FLUORIDE 2 2 X Y 0.10E-08 0 0 9999.00 3.00 9.00000000 1 5 1 1 1 1 1 F #1 0.000000000000 0.000000000000 0.087285248692 14 7 74530.0000000000 0.0000950000 -0.0000220000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.000000000 11170.0000000000 0.0007380000 -0.0001720000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.000000000 2543.0000000000 0.0038580000 -0.0008910000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.000000000 721.0000000000 0.0159260000 -0.0037480000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.000000000 235.9000000000 0.0542890000 -0.0128620000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.000000000 85.6000000000 0.1495130000 -0.0380610000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.000000000 33.5500000000 0.3082520000 -0.0862390000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.000000000 13.9300000000 0.3948530000 -0.1558650000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.000000000 5.9150000000 0.2110310000 -0.1109140000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.000000000 1.8430000000 0.0171510000 0.2987610000 1.000000000 0.0000000000 0.0000000000 0.0000000000 0.000000000 0.7124000000 -0.0020150000 0.5850130000 0.000000000 1.0000000000 0.0000000000 0.0000000000 0.000000000 0.2637000000 0.0008690000 0.2711590000 0.000000000 0.0000000000 1.0000000000 0.0000000000 0.000000000 0.0859400000 0.0000000000 0.0000000000 0.000000000 0.0000000000 0.0000000000 1.0000000000 0.000000000 0.0280079014 0.0000000000 0.0000000000 0.000000000 0.0000000000 0.0000000000 0.0000000000 1.000000000 8 6 80.3900000000 0.0063470000 0.0000000000 0.000000000 0.0000000000 0.0000000000 0.0000000000 18.6300000000 0.0442040000 0.0000000000 0.000000000 0.0000000000 0.0000000000 0.0000000000 5.6940000000 0.1685140000 0.0000000000 0.000000000 0.0000000000 0.0000000000 0.0000000000 1.9530000000 0.3615630000 1.0000000000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.6702000000 0.4421780000 0.0000000000 1.000000000 0.0000000000 0.0000000000 0.0000000000 0.2166000000 0.2434350000 0.0000000000 0.000000000 1.0000000000 0.0000000000 0.0000000000 0.0656800000 0.0000000000 0.0000000000 0.000000000 0.0000000000 1.0000000000 0.0000000000 0.0199162622 0.0000000000 0.0000000000 0.000000000 0.0000000000 0.0000000000 1.0000000000 5 5 5.0140000000 1.0000000000 0.0000000000 0.000000000 0.0000000000 0.0000000000 1.7250000000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.0000000000 0.5860000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.0000000000 0.2070000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 0.0000000000 0.0731211604 0.0000000000 0.0000000000 0.000000000 0.0000000000 1.0000000000 4 4 3.5620000000 1.0000000000 0.0000000000 0.000000000 0.0000000000 1.1480000000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4600000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1843205575 0.0000000000 0.0000000000 0.000000000 1.0000000000 3 3 2.3760000000 1.0000000000 0.0000000000 0.000000000 0.9240000000 0.0000000000 1.0000000000 0.000000000 0.3593333333 0.0000000000 0.0000000000 1.000000000 1.00000000 1 4 1 1 1 1 H #2 0.000000000000 0.000000000000 -1.645404998108 8 6 82.6400000000 0.0020060000 0.0000000000 0.000000000 0.0000000000 0.0000000000 0.0000000000 12.4100000000 0.0153430000 0.0000000000 0.000000000 0.0000000000 0.0000000000 0.0000000000 2.8240000000 0.0755790000 0.0000000000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.7977000000 0.2568750000 1.0000000000 0.000000000 0.0000000000 0.0000000000 0.0000000000 0.2581000000 0.4973680000 0.0000000000 1.000000000 0.0000000000 0.0000000000 0.0000000000 0.0898900000 0.2961330000 0.0000000000 0.000000000 1.0000000000 0.0000000000 0.0000000000 0.0236300000 0.0000000000 0.0000000000 0.000000000 0.0000000000 1.0000000000 0.0000000000 0.0062117800 0.0000000000 0.0000000000 0.000000000 0.0000000000 0.0000000000 1.0000000000 5 5 2.2920000000 1.0000000000 0.0000000000 0.000000000 0.0000000000 0.0000000000 0.8380000000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.0000000000 0.2920000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.0000000000 0.0848000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 0.0000000000 0.0246268493 0.0000000000 0.0000000000 0.000000000 0.0000000000 1.0000000000 4 4 2.0620000000 1.0000000000 0.0000000000 0.000000000 0.0000000000 0.6620000000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.1900000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.0545317221 0.0000000000 0.0000000000 0.000000000 1.0000000000 3 3 1.3970000000 1.0000000000 0.0000000000 0.000000000 0.3600000000 0.0000000000 1.0000000000 0.000000000 0.0927702219 0.0000000000 0.0000000000 1.000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 5.1942348130 a.u. required memory for a1 array 9336800 words required memory for a2 array 18418728 words GETMEM: Allocated 113 MB of memory in. @MOLECU-I, One electron integrals required 0.19000 seconds. @TWOEL-I, 1650071 integrals of symmetry type I I I I @TWOEL-I, 7069417 integrals of symmetry type I J I J @TWOEL-I, 3774050 integrals of symmetry type I I J J @TWOEL-I, 5333863 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 17827401. @MOLECU-I, Two electron integrals required 241.57000 seconds. @CHECKOUT-I, Total execution time : 241.9200 seconds. in runit xvmol 0 GETMEM: Allocated 190 MB of memory in. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xvmol2ja 0 GETMEM: Allocated 190 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 0.0000000 0.0000000 0.0872852 Electron density 0.0000000 0.0000000 -1.6454050 Field gradient 0.0000000 0.0000000 0.0872852 Field gradient 0.0000000 0.0000000 -1.6454050 Potential 0.0000000 0.0000000 0.0872852 Potential 0.0000000 0.0000000 -1.6454050 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 2.2300 seconds. in runit xvprop 0 scf called There are 167 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 65 2 40 3 40 4 22 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: CXv Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 2080790 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 7 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. norm,i 1 1.00000000000000 norm,i 2 1.00000000000000 norm,i 3 1.00000000000000 norm,i 4 1.00000000000000 norm,i 5 1.00000000000000 norm,i 6 1.00000000000000 norm,i 7 1.00000000000000 norm,i 8 1.00000000000000 norm,i 9 1.00000000000000 norm,i 10 1.00000000000000 norm,i 11 1.00000000000000 norm,i 12 1.00000000000000 norm,i 13 1.00000000000000 norm,i 14 12.0000000000000 norm,i 15 12.0000000000000 norm,i 16 12.0000000000000 norm,i 17 12.0000000000000 norm,i 18 12.0000000000000 norm,i 19 4.00000000000000 norm,i 20 4.00000000000000 norm,i 21 4.00000000000000 norm,i 22 4.00000000000000 norm,i 23 4.00000000000000 norm,i 24 60.0000000000000 norm,i 25 60.0000000000000 norm,i 26 60.0000000000000 norm,i 27 60.0000000000000 norm,i 28 4.00000000000000 norm,i 29 4.00000000000000 norm,i 30 4.00000000000000 norm,i 31 4.00000000000000 norm,i 32 6720.00000000000 norm,i 33 6720.00000000000 norm,i 34 6720.00000000000 norm,i 35 192.000000000000 norm,i 36 192.000000000000 norm,i 37 192.000000000000 norm,i 38 336.000000000000 norm,i 39 336.000000000000 norm,i 40 336.000000000000 norm,i 41 1.00000000000000 norm,i 42 1.00000000000000 norm,i 43 1.00000000000000 norm,i 44 1.00000000000000 norm,i 45 1.00000000000000 norm,i 46 1.00000000000000 norm,i 47 1.00000000000000 norm,i 48 1.00000000000000 norm,i 49 1.00000000000000 norm,i 50 1.00000000000000 norm,i 51 1.00000000000000 norm,i 52 12.0000000000000 norm,i 53 12.0000000000000 norm,i 54 12.0000000000000 norm,i 55 12.0000000000000 norm,i 56 4.00000000000000 norm,i 57 4.00000000000000 norm,i 58 4.00000000000000 norm,i 59 4.00000000000000 norm,i 60 60.0000000000000 norm,i 61 60.0000000000000 norm,i 62 60.0000000000000 norm,i 63 4.00000000000000 norm,i 64 4.00000000000000 norm,i 65 4.00000000000000 norm,i 66 1.00000000000000 norm,i 67 2.22044604925031D-015 norm,i 68 4.85722573273506D-017 norm,i 69 0.00000000000000D+000 norm,i 70 0.907417383102773 norm,i 71 0.876809997233024 norm,i 72 2.08166817117217D-017 norm,i 73 0.00000000000000D+000 norm,i 74 40.0000000000000 norm,i 75 1.38777878078145D-017 norm,i 76 2.77555756156289D-017 norm,i 77 0.00000000000000D+000 norm,i 78 0.00000000000000D+000 norm,i 79 0.00000000000000D+000 norm,i 80 -1.22124532708767D-015 norm,i 81 0.161797684849690 norm,i 82 7.74334412820228D-002 norm,i 83 4.91396207039891 norm,i 84 0.278701882157345 norm,i 85 -1.48724987854054 norm,i 86 -1.99840144432528D-015 norm,i 87 0.188932182911750 norm,i 88 3.55218027874772 norm,i 89 -3.48035747809641D-002 norm,i 90 -1.55431223447522D-015 norm,i 91 0.00000000000000D+000 norm,i 92 6.66133814775094D-016 norm,i 93 0.00000000000000D+000 norm,i 94 24.0000000000000 norm,i 95 4.38419938886016 norm,i 96 4.49226509051892D-311 norm,i 97 6.26837556797039D-311 norm,i 98 8.02538808329872D-311 norm,i 99 0.00000000000000D+000 norm,i 100 0.00000000000000D+000 norm,i 101 0.00000000000000D+000 norm,i 102 0.00000000000000D+000 norm,i 103 0.00000000000000D+000 norm,i 104 0.00000000000000D+000 norm,i 105 0.00000000000000D+000 norm,i 106 0.00000000000000D+000 norm,i 107 0.00000000000000D+000 norm,i 108 0.00000000000000D+000 norm,i 109 0.00000000000000D+000 norm,i 110 0.00000000000000D+000 norm,i 111 0.00000000000000D+000 norm,i 112 0.00000000000000D+000 norm,i 113 0.00000000000000D+000 norm,i 114 0.00000000000000D+000 norm,i 115 0.00000000000000D+000 norm,i 116 0.00000000000000D+000 norm,i 117 0.00000000000000D+000 norm,i 118 0.00000000000000D+000 norm,i 119 0.00000000000000D+000 norm,i 120 0.00000000000000D+000 norm,i 121 0.00000000000000D+000 norm,i 122 0.00000000000000D+000 norm,i 123 0.00000000000000D+000 norm,i 124 0.00000000000000D+000 norm,i 125 0.00000000000000D+000 norm,i 126 0.00000000000000D+000 norm,i 127 0.00000000000000D+000 norm,i 128 0.00000000000000D+000 norm,i 129 0.00000000000000D+000 norm,i 130 0.00000000000000D+000 norm,i 131 0.00000000000000D+000 norm,i 132 0.00000000000000D+000 norm,i 133 0.00000000000000D+000 norm,i 134 0.00000000000000D+000 norm,i 135 0.00000000000000D+000 norm,i 136 0.00000000000000D+000 norm,i 137 0.00000000000000D+000 norm,i 138 0.00000000000000D+000 norm,i 139 0.00000000000000D+000 norm,i 140 0.00000000000000D+000 norm,i 141 0.00000000000000D+000 norm,i 142 0.00000000000000D+000 norm,i 143 0.00000000000000D+000 norm,i 144 0.00000000000000D+000 norm,i 145 0.00000000000000D+000 norm,i 146 0.00000000000000D+000 norm,i 147 0.00000000000000D+000 norm,i 148 0.00000000000000D+000 norm,i 149 0.00000000000000D+000 norm,i 150 0.00000000000000D+000 norm,i 151 0.00000000000000D+000 norm,i 152 0.00000000000000D+000 norm,i 153 0.00000000000000D+000 norm,i 154 0.00000000000000D+000 norm,i 155 0.00000000000000D+000 norm,i 156 0.00000000000000D+000 norm,i 157 0.00000000000000D+000 norm,i 158 0.00000000000000D+000 norm,i 159 0.00000000000000D+000 norm,i 160 0.00000000000000D+000 norm,i 161 0.00000000000000D+000 norm,i 162 0.00000000000000D+000 norm,i 163 0.00000000000000D+000 norm,i 164 0.00000000000000D+000 norm,i 165 0.00000000000000D+000 norm,i 166 0.00000000000000D+000 norm,i 167 0.00000000000000D+000 @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 5.1942348130 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 1 -83.9849676467 0.1583213863D+02 largest error matrix element: 0.5567816972D+01 norm of error vector: 0.2282095152D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 2 -82.1651805706 0.5443522732D+02 largest error matrix element: 0.2182807639D+01 norm of error vector: 0.6775241070D+01 current occupation vector 4 1 0 0 4 1 0 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 3 -94.6725158811 0.5444154091D+02 largest error matrix element: 0.1995042574D+01 norm of error vector: 0.1027437830D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 4 -86.4286353681 0.7176605571D+02 largest error matrix element: -0.1144846544D+01 norm of error vector: 0.5783747849D+01 current occupation vector 4 1 0 0 4 1 0 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.26287910421297D-011 2.17594471740649D-012 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.21964677141295D-015 -3.72388276986465D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.56714657812063D-013 -1.35581449546187D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 1.11022302462516D-015 1.15023870031927D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.05244759760626D-012 7.36285034110789D-012 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 6.66133814775094D-015 -5.52515334381816D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -5.12256903562047D-013 -1.09331137951362D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 1.24344978758018D-014 5.52398701202003D-015 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 5 -95.6796042301 0.7176571340D+02 largest error matrix element: 0.1771192576D+01 norm of error vector: 0.9091052908D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 6 -87.5672472797 0.5728278168D+02 largest error matrix element: 0.1041747045D+01 norm of error vector: 0.5974442752D+01 current occupation vector 4 1 0 0 4 1 0 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 7 -95.9114946554 0.5728268549D+02 largest error matrix element: -0.1716515181D+01 norm of error vector: 0.8819880444D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 8 -88.1159687829 0.5061546936D+02 largest error matrix element: -0.1018251688D+01 norm of error vector: 0.6077224517D+01 current occupation vector 4 1 0 0 4 1 0 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 9 -99.5112987459 0.5061676201D+02 largest error matrix element: -0.4333928501D+00 norm of error vector: 0.2779616559D+01 current occupation vector 3 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.26322327335060D-011 -2.48770147006817D-011 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.33066907387547D-016 8.22579676237668D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.53717055645575D-013 1.70362790157628D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.44169137633799D-015 2.02645361417912D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.05400190984074D-012 7.66033480616864D-012 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 9.32587340685132D-015 -3.69135942806763D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -5.05595565414296D-013 2.93467463925477D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -5.44009282066327D-015 4.74856433338114D-016 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 10 -100.0548627253 0.7075950972D+00 largest error matrix element: 0.4607728926D-01 norm of error vector: 0.3287862234D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 11 -100.0680352400 0.1024865609D+00 largest error matrix element: 0.1380200181D-01 norm of error vector: 0.9707383582D-01 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 12 -100.0685883560 0.1956536977D-01 largest error matrix element: -0.1918668663D-02 norm of error vector: 0.1420060179D-01 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 13 -100.0686005079 0.3819148758D-02 largest error matrix element: 0.1952167855D-03 norm of error vector: 0.1525380206D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 14 -100.0686006814 0.3971457806D-03 largest error matrix element: 0.3878804579D-04 norm of error vector: 0.3106130831D-03 current occupation vector 3 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.26328988673208D-011 -2.69153260002715D-011 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.88578058618805D-015 -2.28302076400743D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.69260177990327D-013 6.19183749077167D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.05471187339390D-014 -3.03763714196661D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.05311373142104D-012 7.77613986277200D-012 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 7.88258347483861D-015 -1.12819802044544D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -5.14366327308835D-013 3.98530693272190D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 7.88258347483861D-015 1.84574647945238D-015 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 15 -100.0686006899 0.1409190445D-03 largest error matrix element: 0.2552670276D-05 norm of error vector: 0.1647196864D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 16 -100.0686006899 0.9690726646D-05 largest error matrix element: -0.4365793475D-06 norm of error vector: 0.2691682435D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 17 -100.0686006899 0.2109950518D-05 largest error matrix element: 0.1012718235D-06 norm of error vector: 0.6793297992D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 18 -100.0686006899 0.5337223374D-06 largest error matrix element: -0.1098259883D-07 norm of error vector: 0.1034579369D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 19 -100.0686006899 0.8797104356D-07 largest error matrix element: 0.2300376815D-08 norm of error vector: 0.1365148166D-07 current occupation vector 3 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.26263485514755D-011 -3.00778407011102D-011 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.44328993201270D-015 -1.85662395902321D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.68927111082940D-013 8.81209117243806D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -8.32667268468867D-015 1.57197887063423D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.04234456808217D-012 7.75276052711919D-012 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 5.21804821573824D-015 3.23562588510110D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -5.16142684148235D-013 4.15560384509111D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 4.77395900588817D-015 -8.71588869931071D-015 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 20 -100.0686006899 0.1049149045D-07 largest error matrix element: -0.4021073955D-09 norm of error vector: 0.1900038746D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 21 -100.0686006899 0.1571476206D-08 largest error matrix element: -0.5677478473D-10 norm of error vector: 0.3559478124D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 22 -100.0686006899 0.2389755061D-09 largest error matrix element: -0.1947441589D-10 norm of error vector: 0.1072168972D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 23 -100.0686006899 0.1931940719D-09 largest error matrix element: -0.3623211711D-11 norm of error vector: 0.2093263070D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. 24 -100.0686006899 0.1293083973D-09 largest error matrix element: 0.1674563564D-11 norm of error vector: 0.8219399863D-11 current occupation vector 3 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.26299012651543D-011 -3.00760067380615D-011 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.66373598126302D-015 6.47407979660943D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.54383189460350D-013 7.11079049722445D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.88578058618805D-015 1.04170573548111D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.05744360121707D-012 7.77917516051224D-012 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 7.43849426498855D-015 -1.28431865405379D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -5.11257702839885D-013 3.97588155188769D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 3.66373598126302D-015 1.52009477685182D-015 SCF has converged. processed 1650071 ao basis integrals from 2751 buffers. processed 3774050 ao basis integrals from 6291 buffers. processed 7069417 ao basis integrals from 11783 buffers. E(SCF)= -100.0686006899 0.3055644626D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 16 Partial 1 @PUTMOS-I, Symmetry 2 Full 10 Partial 0 @PUTMOS-I, Symmetry 3 Full 10 Partial 0 @PUTMOS-I, Symmetry 4 Full 5 Partial 2 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -26.2956884936 -715.5479673786 SG+ A1 (1) 2 2 -1.6014363804 -43.5776590204 SG+ A1 (1) 3 3 -0.7683834338 -20.9089487936 SG+ A1 (1) 4 66 -0.6504090679 -17.6986765942 PI B1 (2) 5 106 -0.6504090679 -17.6986765942 PI B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.0062371590 0.1697231246 SG+ A1 (1) 7 5 0.0372229500 1.0128963253 SG+ A1 (1) 8 6 0.0422868111 1.1506921276 SG+ A1 (1) 9 67 0.0457574096 1.2451326935 PI B1 (2) 10 107 0.0457574096 1.2451326935 PI B2 (3) 11 7 0.0697758695 1.8987136095 SG+ A1 (1) 12 108 0.0706057018 1.9212946807 PI B2 (3) 13 68 0.0706057018 1.9212946807 PI B1 (2) 14 8 0.1189248313 3.2361358912 SG+ A1 (1) 15 146 0.1542393270 4.1971001044 DE A2 (4) 16 9 0.1542393270 4.1971001044 DE A1 (1) 17 10 0.1591692302 4.3312506981 SG+ A1 (1) 18 109 0.1833617889 4.9895691205 PI B2 (3) 19 69 0.1833617889 4.9895691205 PI B1 (2) 20 11 0.1873625429 5.0984360709 SG+ A1 (1) 21 70 0.2135737486 5.8116851270 PI B1 (2) 22 110 0.2135737486 5.8116851270 PI B2 (3) 23 12 0.2766714144 7.5286740729 SG+ A1 (1) 24 111 0.2812367799 7.6529050103 PI B2 (3) 25 71 0.2812367799 7.6529050103 PI B1 (2) 26 13 0.3003065189 8.1718232717 SG+ A1 (1) 27 14 0.3065985493 8.3430395365 DE A1 (1) 28 147 0.3065985493 8.3430395365 DE A2 (4) 29 112 0.3879269324 10.5561156184 PH B2 (3) 30 72 0.3879269324 10.5561156184 PH B1 (2) 31 15 0.4131255241 11.2418098166 SG+ A1 (1) 32 73 0.4244244609 11.5492720545 PI B1 (2) 33 113 0.4244244609 11.5492720545 PI B2 (3) 34 16 0.4389617958 11.9448563153 DE A1 (1) 35 148 0.4389617958 11.9448563153 DE A2 (4) 36 17 0.4484436667 12.2028732681 SG+ A1 (1) 37 74 0.4693132565 12.7707683646 PI B1 (2) 38 114 0.4693132565 12.7707683646 PI B2 (3) 39 18 0.4707029149 12.8085832059 SG+ A1 (1) 40 19 0.6557809769 17.8448548765 SG+ A1 (1) 41 115 0.6924734440 18.8433159086 PI B2 (3) 42 75 0.6924734440 18.8433159086 PI B1 (2) 43 149 0.7505861084 20.4246549509 DE A2 (4) 44 20 0.7505861084 20.4246549509 DE A1 (1) 45 76 0.8422880873 22.9200132544 PI B1 (2) 46 116 0.8422880873 22.9200132544 PI B2 (3) 47 150 0.8785930806 23.9079305000 DE A2 (4) 48 21 0.8785930806 23.9079305000 DE A1 (1) 49 22 0.8786086142 23.9083531964 SG+ A1 (1) 50 23 0.8824908761 24.0139957840 SG+ A1 (1) 51 117 0.9080915315 24.7106307842 PH B2 (3) 52 77 0.9080915315 24.7106307842 PH B1 (2) 53 24 0.9920687252 26.9957852592 SG+ A1 (1) 54 118 1.0399973733 28.3000008425 PI B2 (3) 55 78 1.0399973733 28.3000008425 PI B1 (2) 56 119 1.1012624692 29.9671226169 PI B2 (3) 57 79 1.1012624692 29.9671226169 PI B1 (2) 58 151 1.1032815620 30.0220653792 DE A2 (4) 59 25 1.1032815620 30.0220653792 DE A1 (1) 60 26 1.1117217458 30.2517363518 SG+ A1 (1) 61 120 1.4484174736 39.4137685116 PI B2 (3) 62 80 1.4484174736 39.4137685117 PI B1 (2) 63 27 1.5793697339 42.9771900855 SG+ A1 (1) 64 121 1.7217212854 46.8508047036 PH B2 (3) 65 81 1.7217212854 46.8508047036 PH B1 (2) 66 28 1.7861572634 48.6042112787 SG+ A1 (1) 67 152 1.8812651555 51.1922499557 PI A2 (4) 68 29 1.8812651555 51.1922499557 PI A1 (1) 69 30 1.9510010080 53.0898746365 SG+ A1 (1) 70 153 1.9957602133 54.3078445855 DE A2 (4) 71 31 1.9957602133 54.3078445855 DE A1 (1) 72 154 2.0668076888 56.2411606379 DE A2 (4) 73 32 2.0668076888 56.2411606379 DE A1 (1) 74 122 2.0699797181 56.3274766561 PI B2 (3) 75 82 2.0699797181 56.3274766561 PI B1 (2) 76 123 2.1506589227 58.5228875470 PH B2 (3) 77 83 2.1506589227 58.5228875470 PH B1 (2) 78 84 2.1997910419 59.8598515132 PI B1 (2) 79 124 2.1997910419 59.8598515132 PI B2 (3) 80 33 2.2140039924 60.2466087524 SG+ A1 (1) 81 34 2.2490133002 61.1992683117 SG+ A1 (1) 82 85 2.2512450537 61.2599979119 PI B1 (2) 83 125 2.2512450537 61.2599979119 PI B2 (3) 84 155 2.3387494687 63.6411337534 DE A2 (4) 85 35 2.3387494687 63.6411337534 DE A1 (1) 86 36 2.3587655841 64.1858044372 SG+ A1 (1) 87 156 2.3725547686 64.5610303224 DE A2 (4) 88 37 2.3725547686 64.5610303224 DE A1 (1) 89 86 2.4598691000 66.9369936805 PH B1 (2) 90 126 2.4598691000 66.9369936805 PH B2 (3) 91 127 2.7078253338 73.6842815153 PI B2 (3) 92 87 2.7078253338 73.6842815153 PI B1 (2) 93 128 3.1518768470 85.7676372238 PI B2 (3) 94 88 3.1518768470 85.7676372240 PI B1 (2) 95 38 3.3303928299 90.6253441739 SG+ A1 (1) 96 39 3.5544197310 96.7214763872 SG+ A1 (1) 97 89 3.7632705519 102.4046430556 PI B1 (2) 98 129 3.7632705519 102.4046430556 PI B2 (3) 99 40 3.8468950818 104.6802009817 DE A1 (1) 100 157 3.8468950818 104.6802009817 DE A2 (4) 101 41 3.9494373783 107.4705417596 SG+ A1 (1) 102 42 4.7807059828 130.0906971667 SG+ A1 (1) 103 130 4.7921092969 130.4009996796 PI B2 (3) 104 90 4.7921092969 130.4009996796 PI B1 (2) 105 91 5.3704798690 146.1393929667 PH B1 (2) 106 131 5.3704798690 146.1393929667 PH B2 (3) 107 43 5.4169929752 147.4050893809 PI A1 (1) 108 158 5.4169929752 147.4050893809 PI A2 (4) 109 44 5.4787617679 149.0859175538 SG+ A1 (1) 110 159 5.5544611464 151.1458193674 DE A2 (4) 111 45 5.5544611464 151.1458193674 DE A1 (1) 112 92 5.6987346324 155.0717329134 PI B1 (2) 113 132 5.6987346324 155.0717329134 PI B2 (3) 114 46 5.7805108653 157.2969957057 DE A1 (1) 115 160 5.7805108653 157.2969957057 DE A2 (4) 116 93 5.8708357105 159.7548799856 PH B1 (2) 117 133 5.8708357105 159.7548799856 PH B2 (3) 118 47 6.0326200689 164.1572925268 SG+ A1 (1) 119 134 6.0791440277 165.4232842576 PI B2 (3) 120 94 6.0791440277 165.4232842577 PI B1 (2) 121 161 6.1319010270 166.8588870414 DE A2 (4) 122 48 6.1319010270 166.8588870414 DE A1 (1) 123 49 6.4901442852 176.6072621513 SG+ A1 (1) 124 135 6.6717758935 181.5497502774 PI B2 (3) 125 95 6.6717758935 181.5497502776 PI B1 (2) 126 96 6.9977450972 190.4198964696 PH B1 (2) 127 136 6.9977450972 190.4198964696 PH B2 (3) 128 50 7.1793195886 195.3608303530 SG+ A1 (1) 129 162 8.0790816170 219.8448019606 DE A2 (4) 130 51 8.0790816170 219.8448019606 DE A1 (1) 131 137 8.1604883605 222.0600103542 PI B2 (3) 132 97 8.1604883605 222.0600103542 PI B1 (2) 133 52 8.1699620315 222.3178041765 SG+ A1 (1) 134 53 9.1370601494 248.6340990583 SG+ A1 (1) 135 138 9.2030013559 250.4284653206 PI B2 (3) 136 98 9.2030013559 250.4284653207 PI B1 (2) 137 163 9.3732001920 255.0598493312 DE A2 (4) 138 54 9.3732001920 255.0598493313 DE A1 (1) 139 55 10.8220507653 294.4854031814 SG+ A1 (1) 140 139 10.9714969042 298.5520729303 PI B2 (3) 141 99 10.9714969042 298.5520729304 PI B1 (2) 142 56 12.7240723226 346.2424682075 SG+ A1 (1) 143 57 14.0784653839 383.0976812673 PI A1 (1) 144 164 14.0784653839 383.0976812673 PI A2 (4) 145 140 14.0879398229 383.3554959890 PI B2 (3) 146 100 14.0879398229 383.3554959891 PI B1 (2) 147 141 14.1100107052 383.9560801865 PH B2 (3) 148 101 14.1100107052 383.9560801865 PH B1 (2) 149 165 14.2117227007 386.7238271353 DE A2 (4) 150 58 14.2117227007 386.7238271353 DE A1 (1) 151 59 14.8010676147 402.7608499127 SG+ A1 (1) 152 142 14.8532520804 404.1808731378 PI B2 (3) 153 102 14.8532520804 404.1808731379 PI B1 (2) 154 60 15.3893046680 418.7677260188 SG+ A1 (1) 155 103 16.0794694795 437.5482203246 PH B1 (2) 156 143 16.0794694795 437.5482203246 PH B2 (3) 157 166 16.1305882028 438.9392429845 DE A2 (4) 158 61 16.1305882028 438.9392429845 DE A1 (1) 159 144 16.5963460929 451.6132641128 PI B2 (3) 160 104 16.5963460929 451.6132641128 PI B1 (2) 161 167 16.9511730724 461.2686767865 DE A2 (4) 162 62 16.9511730724 461.2686767865 DE A1 (1) 163 63 17.5671127641 478.0293862294 SG+ A1 (1) 164 105 18.0393727328 490.8803393707 PI B1 (2) 165 145 18.0393727328 490.8803393707 PI B2 (3) 166 64 20.3710377120 554.3286927724 SG+ A1 (1) 167 65 56.8826103081 1547.8672937203 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 14.3400 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 190 MB of memory in. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 1650071 AO integrals were read. 447867 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3774050 AO integrals were read. 589934 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 7069417 AO integrals were read. 1126543 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 5333863 AO integrals were read. 621238 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -26.2956885 1 85 2.1997910 2 2 -1.6014364 1 86 2.2512451 2 3 -0.7683834 1 87 2.4598691 2 4 -0.6504091 2 88 2.7078253 2 5 -0.6504091 3 89 3.1518768 2 6 0.0062372 1 90 3.7632706 2 7 0.0372230 1 91 4.7921093 2 8 0.0422868 1 92 5.3704799 2 9 0.0697759 1 93 5.6987346 2 10 0.1189248 1 94 5.8708357 2 11 0.1542393 1 95 6.0791440 2 12 0.1591692 1 96 6.6717759 2 13 0.1873625 1 97 6.9977451 2 14 0.2766714 1 98 8.1604884 2 15 0.3003065 1 99 9.2030014 2 16 0.3065985 1 100 10.9714969 2 17 0.4131255 1 101 14.0879398 2 18 0.4389618 1 102 14.1100107 2 19 0.4484437 1 103 14.8532521 2 20 0.4707029 1 104 16.0794695 2 21 0.6557810 1 105 16.5963461 2 22 0.7505861 1 106 18.0393727 2 23 0.8785931 1 107 0.0457574 3 24 0.8786086 1 108 0.0706057 3 25 0.8824909 1 109 0.1833618 3 26 0.9920687 1 110 0.2135737 3 27 1.1032816 1 111 0.2812368 3 28 1.1117217 1 112 0.3879269 3 29 1.5793697 1 113 0.4244245 3 30 1.7861573 1 114 0.4693133 3 31 1.8812652 1 115 0.6924734 3 32 1.9510010 1 116 0.8422881 3 33 1.9957602 1 117 0.9080915 3 34 2.0668077 1 118 1.0399974 3 35 2.2140040 1 119 1.1012625 3 36 2.2490133 1 120 1.4484175 3 37 2.3387495 1 121 1.7217213 3 38 2.3587656 1 122 2.0699797 3 39 2.3725548 1 123 2.1506589 3 40 3.3303928 1 124 2.1997910 3 41 3.5544197 1 125 2.2512451 3 42 3.8468951 1 126 2.4598691 3 43 3.9494374 1 127 2.7078253 3 44 4.7807060 1 128 3.1518768 3 45 5.4169930 1 129 3.7632706 3 46 5.4787618 1 130 4.7921093 3 47 5.5544611 1 131 5.3704799 3 48 5.7805109 1 132 5.6987346 3 49 6.0326201 1 133 5.8708357 3 50 6.1319010 1 134 6.0791440 3 51 6.4901443 1 135 6.6717759 3 52 7.1793196 1 136 6.9977451 3 53 8.0790816 1 137 8.1604884 3 54 8.1699620 1 138 9.2030014 3 55 9.1370601 1 139 10.9714969 3 56 9.3732002 1 140 14.0879398 3 57 10.8220508 1 141 14.1100107 3 58 12.7240723 1 142 14.8532521 3 59 14.0784654 1 143 16.0794695 3 60 14.2117227 1 144 16.5963461 3 61 14.8010676 1 145 18.0393727 3 62 15.3893047 1 146 0.1542393 4 63 16.1305882 1 147 0.3065985 4 64 16.9511731 1 148 0.4389618 4 65 17.5671128 1 149 0.7505861 4 66 20.3710377 1 150 0.8785931 4 67 56.8826103 1 151 1.1032816 4 68 0.0457574 2 152 1.8812652 4 69 0.0706057 2 153 1.9957602 4 70 0.1833618 2 154 2.0668077 4 71 0.2135737 2 155 2.3387495 4 72 0.2812368 2 156 2.3725548 4 73 0.3879269 2 157 3.8468951 4 74 0.4244245 2 158 5.4169930 4 75 0.4693133 2 159 5.5544611 4 76 0.6924734 2 160 5.7805109 4 77 0.8422881 2 161 6.1319010 4 78 0.9080915 2 162 8.0790816 4 79 1.0399974 2 163 9.3732002 4 80 1.1012625 2 164 14.0784654 4 81 1.4484175 2 165 14.2117227 4 82 1.7217213 2 166 16.1305882 4 83 2.0699797 2 167 16.9511731 4 84 2.1506589 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 6.3500 seconds. in runit xvtran 0 GETMEM: Allocated 190 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 2645450 PPHH 84412 PHPH 52214 PHHH 3457 HHHH 49 TOTAL 2785582 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -100.068600689919 a.u. E2(AA) = -0.040057365592 a.u. E2(AB) = -0.253237806334 a.u. E2(TOT) = -0.333352537518 a.u. Total MBPT(2) energy = -100.401953227437 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 21 21]-0.01632 [ 3 3 17 17]-0.01472 [ 4 4 79 79]-0.01423 [ 5 5 118 118]-0.01423 [ 3 3 29 29]-0.01377 [ 3 3 29 21] 0.01243 [ 3 3 21 29] 0.01243 [ 5 4 118 79]-0.01118 [ 4 5 79 118]-0.01118 [ 3 3 24 17] 0.01060 [ 3 3 17 24] 0.01060 [ 4 3 79 17]-0.01043 [ 3 4 17 79]-0.01043 [ 5 3 118 17]-0.01043 [ 3 5 17 118]-0.01043 ----------------------------------------------------------------------------- Norm of T2AB vector ( 171234 symmetry allowed elements): 0.1984611618. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.9600 seconds. in runit xintprc 0 GETMEM: Allocated 190 MB of memory in. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 21 21]-0.01632 [ 3 3 17 17]-0.01472 [ 4 4 79 79]-0.01423 [ 5 5 118 118]-0.01423 [ 3 3 29 29]-0.01377 [ 3 3 29 21] 0.01243 [ 3 3 21 29] 0.01243 [ 5 4 118 79]-0.01118 [ 4 5 79 118]-0.01118 [ 3 3 24 17] 0.01060 [ 3 3 17 24] 0.01060 [ 4 3 79 17]-0.01043 [ 3 4 17 79]-0.01043 [ 5 3 118 17]-0.01043 [ 3 5 17 118]-0.01043 ----------------------------------------------------------------------------- Norm of T2AB vector ( 171234 symmetry allowed elements): 0.1984611618. ----------------------------------------------------------------------------- The total correlation energy is -0.333352537518 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 7.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.1 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 8.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000899770-0.0074659221 4 74 T2 AB 0.0000001281 0.0013549847 5 3 118 17 ------------------------------------------------------------------- The total correlation energy is -0.327314391208 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.74659221E-02. Largest element of DIIS residual : -0.74659221E-02. CPU: This iteration required 9.0 seconds. Iteration Nr. 2 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000116005-0.0011803013 3 12 T2 AB 0.0000000638-0.0011831402 3 3 17 17 ------------------------------------------------------------------- The total correlation energy is -0.332812014431 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.11831402E-02. Largest element of DIIS residual : -0.98773655E-03. CPU: This iteration required 5.4 seconds. Iteration Nr. 3 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000106361-0.0009582222 4 71 T2 AB 0.0000000162-0.0002741440 3 3 17 21 ------------------------------------------------------------------- The total correlation energy is -0.332587177633 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.95822224E-03. Largest element of DIIS residual : -0.57902267E-03. CPU: This iteration required 5.4 seconds. Iteration Nr. 4 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.1 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000012961-0.0000986164 4 74 T2 AB 0.0000000040-0.0000766103 5 5 110 110 ------------------------------------------------------------------- The total correlation energy is -0.332927023556 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.98616382E-04. Largest element of DIIS residual : -0.89739244E-04. CPU: This iteration required 5.5 seconds. Iteration Nr. 5 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006852-0.0000735480 5 107 T2 AB 0.0000000010 0.0000135566 4 4 7 7 ------------------------------------------------------------------- The total correlation energy is -0.332983356073 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.73548035E-04. Largest element of DIIS residual : -0.41898236E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 113 ]-0.00823 [ 4 74 ]-0.00823 [ 5 110 ]-0.00781 [ 4 71 ]-0.00781 [ 4 70 ]-0.00682 [ 5 109 ]-0.00682 [ 5 107 ]-0.00430 [ 4 68 ]-0.00430 [ 3 40 ] 0.00418 [ 3 12 ] 0.00401 [ 3 44 ]-0.00364 [ 4 89 ] 0.00347 [ 5 128 ] 0.00347 [ 3 30 ] 0.00338 [ 4 77 ]-0.00331 ----------------------------------------------------------------------------- Norm of T1AA vector ( 264 symmetry allowed elements): 0.0257643582. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 21 21]-0.01841 [ 3 3 17 17]-0.01570 [ 3 3 29 29]-0.01484 [ 5 5 118 118]-0.01443 [ 4 4 79 79]-0.01443 [ 3 3 29 21] 0.01431 [ 3 3 21 29] 0.01431 [ 3 3 24 17] 0.01160 [ 3 3 17 24] 0.01160 [ 3 3 21 17]-0.01152 [ 3 3 17 21]-0.01152 [ 3 3 17 12] 0.01045 [ 3 3 12 17] 0.01045 [ 5 4 118 79]-0.01029 [ 4 5 79 118]-0.01029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 171234 symmetry allowed elements): 0.2060368788. ----------------------------------------------------------------------------- CPU: This iteration required 5.6 seconds. Iteration Nr. 6 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001873-0.0000194844 5 110 T2 AB 0.0000000003-0.0000066404 5 5 107 107 ------------------------------------------------------------------- The total correlation energy is -0.332981318748 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.19484394E-04. Largest element of DIIS residual : -0.10551677E-04. CPU: This iteration required 5.5 seconds. Iteration Nr. 7 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000599-0.0000068921 5 107 T2 AB 0.0000000001 0.0000029648 4 4 7 7 ------------------------------------------------------------------- The total correlation energy is -0.332980895020 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.68921470E-05. Largest element of DIIS residual : -0.37438338E-05. CPU: This iteration required 5.5 seconds. Iteration Nr. 8 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000193-0.0000016397 4 68 T2 AB 0.0000000000-0.0000007157 4 4 7 7 ------------------------------------------------------------------- The total correlation energy is -0.332981139220 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.16396786E-05. Largest element of DIIS residual : -0.17423143E-05. CPU: This iteration required 5.5 seconds. Iteration Nr. 9 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000076-0.0000006502 5 113 T2 AB 0.0000000000 0.0000002848 4 4 7 7 ------------------------------------------------------------------- The total correlation energy is -0.332980884356 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.65018431E-06. Largest element of DIIS residual : -0.29525676E-06. CPU: This iteration required 5.5 seconds. Iteration Nr. 10 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001956 3 12 T2 AB 0.0000000000-0.0000000676 4 4 7 7 ------------------------------------------------------------------- The total correlation energy is -0.332980908786 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.19556231E-06. Largest element of DIIS residual : 0.16001176E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 74 ]-0.00825 [ 5 113 ]-0.00825 [ 5 110 ]-0.00784 [ 4 71 ]-0.00784 [ 5 109 ]-0.00685 [ 4 70 ]-0.00685 [ 4 68 ]-0.00433 [ 5 107 ]-0.00433 [ 3 40 ] 0.00418 [ 3 12 ] 0.00400 [ 3 44 ]-0.00364 [ 5 128 ] 0.00346 [ 4 89 ] 0.00346 [ 3 30 ] 0.00338 [ 5 116 ]-0.00331 ----------------------------------------------------------------------------- Norm of T1AA vector ( 264 symmetry allowed elements): 0.0258217595. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 21 21]-0.01841 [ 3 3 17 17]-0.01570 [ 3 3 29 29]-0.01484 [ 4 4 79 79]-0.01443 [ 5 5 118 118]-0.01443 [ 3 3 29 21] 0.01431 [ 3 3 21 29] 0.01431 [ 3 3 24 17] 0.01160 [ 3 3 17 24] 0.01160 [ 3 3 21 17]-0.01151 [ 3 3 17 21]-0.01151 [ 3 3 17 12] 0.01045 [ 3 3 12 17] 0.01045 [ 5 4 118 79]-0.01029 [ 4 5 79 118]-0.01029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 171234 symmetry allowed elements): 0.2060372032. ----------------------------------------------------------------------------- CPU: This iteration required 5.5 seconds. Iteration Nr. 11 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000559 3 15 T2 AB 0.0000000000 0.0000000253 4 4 6 6 ------------------------------------------------------------------- The total correlation energy is -0.332980923940 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.55858278E-07. Largest element of DIIS residual : -0.52143310E-07. CPU: This iteration required 5.6 seconds. Iteration Nr. 12 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000287 3 10 T2 AB 0.0000000000-0.0000000126 4 4 6 6 ------------------------------------------------------------------- The total correlation energy is -0.332980923403 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.28695770E-07. Largest element of DIIS residual : 0.15953301E-07. CPU: This iteration required 5.5 seconds. Iteration Nr. 13 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.1 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000116 3 10 T2 AB 0.0000000000 0.0000000036 4 4 6 6 ------------------------------------------------------------------- The total correlation energy is -0.332980924803 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.11573664E-07. Largest element of DIIS residual : 0.88698263E-08. CPU: This iteration required 5.5 seconds. Iteration Nr. 14 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000032 3 10 T2 AB 0.0000000000-0.0000000018 4 4 6 6 ------------------------------------------------------------------- The total correlation energy is -0.332980925385 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.31663891E-08. Largest element of DIIS residual : 0.21269586E-08. CPU: This iteration required 5.5 seconds. Iteration Nr. 15 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000011 3 10 T2 AB 0.0000000000 0.0000000007 5 5 6 6 ------------------------------------------------------------------- The total correlation energy is -0.332980925436 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.10913053E-08. Largest element of DIIS residual : -0.56890080E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 74 ]-0.00825 [ 5 113 ]-0.00825 [ 5 110 ]-0.00784 [ 4 71 ]-0.00784 [ 4 70 ]-0.00685 [ 5 109 ]-0.00685 [ 4 68 ]-0.00433 [ 5 107 ]-0.00433 [ 3 40 ] 0.00418 [ 3 12 ] 0.00400 [ 3 44 ]-0.00364 [ 5 128 ] 0.00346 [ 4 89 ] 0.00346 [ 3 30 ] 0.00338 [ 4 77 ]-0.00331 ----------------------------------------------------------------------------- Norm of T1AA vector ( 264 symmetry allowed elements): 0.0258218348. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 21 21]-0.01841 [ 3 3 17 17]-0.01570 [ 3 3 29 29]-0.01484 [ 4 4 79 79]-0.01443 [ 5 5 118 118]-0.01443 [ 3 3 29 21] 0.01431 [ 3 3 21 29] 0.01431 [ 3 3 24 17] 0.01160 [ 3 3 17 24] 0.01160 [ 3 3 21 17]-0.01151 [ 3 3 17 21]-0.01151 [ 3 3 17 12] 0.01045 [ 3 3 12 17] 0.01045 [ 5 4 118 79]-0.01029 [ 4 5 79 118]-0.01029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 171234 symmetry allowed elements): 0.2060372335. ----------------------------------------------------------------------------- CPU: This iteration required 5.5 seconds. Iteration Nr. 16 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.1 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000004 3 10 T2 AB 0.0000000000-0.0000000002 5 5 7 7 ------------------------------------------------------------------- The total correlation energy is -0.332980925471 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.39261293E-09. Largest element of DIIS residual : 0.20558230E-09. CPU: This iteration required 5.6 seconds. Iteration Nr. 17 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 4.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 4.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 5 109 T2 AB 0.0000000000 0.0000000001 4 4 7 7 ------------------------------------------------------------------- The total correlation energy is -0.332980925474 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.85324659E-10. Largest element of DIIS residual : -0.74198572E-10. Amplitude equations converged in 17 iterations. The total correlation energy is -0.332980925474 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.3333525375176225 -100.401953227437 DIIS 1 -0.3273143912080823 -100.395915081128 DIIS 2 -0.3328120144314105 -100.401412704351 DIIS 3 -0.3325871776334506 -100.401187867553 DIIS 4 -0.3329270235561593 -100.401527713476 DIIS 5 -0.3329833560730320 -100.401584045993 DIIS 6 -0.3329813187476768 -100.401582008667 DIIS 7 -0.3329808950198007 -100.401581584939 DIIS 8 -0.3329811392201916 -100.401581829140 DIIS 9 -0.3329808843560228 -100.401581574276 DIIS 10 -0.3329809087861985 -100.401581598706 DIIS 11 -0.3329809239395929 -100.401581613859 DIIS 12 -0.3329809234028935 -100.401581613322 DIIS 13 -0.3329809248034785 -100.401581614723 DIIS 14 -0.3329809253848190 -100.401581615304 DIIS 15 -0.3329809254358142 -100.401581615355 DIIS 16 -0.3329809254708091 -100.401581615390 DIIS 17 -0.3329809254738313 -100.401581615393 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: CCSD energy -100.401581615393 E4T + E5ST to CCSD(T) -0.008523235897 CCSD(T) energy -100.410104851291 @CHECKOUT-I, Total execution time : 162.7000 seconds. in runit xecc 0 GETMEM: Allocated 190 MB of memory in. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.333041637600 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-10). Maximum number of iterations is 50. The total correlation energy is -0.346675257721 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.46004738E-02. Largest element of DIIS residual : 0.46004738E-02. The total correlation energy is -0.343909709218 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.19719527E-02. Largest element of DIIS residual : 0.50474775E-03. The total correlation energy is -0.344487250325 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.11810064E-03. Largest element of DIIS residual : -0.12643827E-03. The total correlation energy is -0.344489293980 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.66911157E-04. Largest element of DIIS residual : -0.51928816E-04. The total correlation energy is -0.344486210184 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.30156513E-04. Largest element of DIIS residual : -0.19976360E-04. The total correlation energy is -0.344486594208 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.93363231E-05. Largest element of DIIS residual : -0.55962801E-05. The total correlation energy is -0.344487155030 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.34453415E-05. Largest element of DIIS residual : 0.17823865E-05. The total correlation energy is -0.344487031731 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.78272658E-06. Largest element of DIIS residual : -0.35171543E-06. The total correlation energy is -0.344487060589 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.25576738E-06. Largest element of DIIS residual : 0.20937230E-06. The total correlation energy is -0.344487043364 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.65242813E-07. Largest element of DIIS residual : 0.48711822E-07. The total correlation energy is -0.344487042391 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.34042176E-07. Largest element of DIIS residual : 0.22336728E-07. The total correlation energy is -0.344487040469 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.91753768E-08. Largest element of DIIS residual : 0.54928864E-08. The total correlation energy is -0.344487040086 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.36205546E-08. Largest element of DIIS residual : 0.21243132E-08. The total correlation energy is -0.344487040068 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.95588996E-09. Largest element of DIIS residual : -0.79848732E-09. The total correlation energy is -0.344487040063 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.31812797E-09. Largest element of DIIS residual : 0.29826175E-09. The total correlation energy is -0.344487040053 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.12655762E-09. Largest element of DIIS residual : -0.87568814E-10. Amplitude equations converged in 16 iterations. The total correlation energy is -0.344487040056 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.3330416376002444 -100.401642327520 DIIS 1 -0.3466752577207536 -100.415275947640 DIIS 2 -0.3439097092177480 -100.412510399137 DIIS 3 -0.3444872503251703 -100.413087940245 DIIS 4 -0.3444892939796480 -100.413089983899 DIIS 5 -0.3444862101835833 -100.413086900103 DIIS 6 -0.3444865942078284 -100.413087284127 DIIS 7 -0.3444871550296263 -100.413087844949 DIIS 8 -0.3444870317309534 -100.413087721650 DIIS 9 -0.3444870605889668 -100.413087750508 DIIS 10 -0.3444870433636837 -100.413087733283 DIIS 11 -0.3444870423914787 -100.413087732311 DIIS 12 -0.3444870404689497 -100.413087730388 DIIS 13 -0.3444870400861843 -100.413087730006 DIIS 14 -0.3444870400678420 -100.413087729987 DIIS 15 -0.3444870400628239 -100.413087729982 DIIS 16 -0.3444870400558877 -100.413087729975 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 205.3400 seconds. in runit xlcc 0 GETMEM: Allocated 190 MB of memory in. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0871172596 a.u. W(abef) AB contribution = 0.0909255434 a.u. 1 1 2 2 3 3 4 4 Total CPU time : 1.25000000000000 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 5.68999862670898 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 3.13000106811523 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 2.90000152587891 processed 5333863 ao basis integrals from 8890 buffers. The iterative expansion of D(ai) converged after 12 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99933 1.98444 1.96903 1.96903 1.96163 0.02795 0.01800 0.01800 0.01025 0.00579 0.00571 0.00571 0.00543 0.00543 0.00136 0.00105 0.00105 0.00100 0.00079 0.00079 0.00066 0.00066 0.00052 0.00050 0.00050 0.00049 0.00049 0.00048 0.00048 0.00048 0.00021 0.00017 0.00017 0.00017 0.00014 0.00014 0.00013 0.00011 0.00011 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Trace of density matrix : 10.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 41.2000 seconds. in runit xdens 0 GETMEM: Allocated 190 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. T F T T 0 Spherical gaussians are used. Evaluated one-electron integrals: dipole integrals 2 types of atoms 2 symmetry operations Reflection in the YZ-plane Reflection in the XZ-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 9 Number of symmetry independent atoms: 1 Highest orbital type: g 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type 1 CGTO's of f type 1 CGTO's of g type Atomic type number 2 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: f 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type 1 CGTO's of f type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 F #1 x 0 3 0 0 F #1 y 0 0 5 0 F #1 z 1 0 0 0 H #2 x 0 4 0 0 H #2 y 0 0 6 0 H #2 z 2 0 0 0 Cartesian Coordinates --------------------- Total number of coordinates: 6 1 F #1 x 0.0000000000 2 y 0.0000000000 3 z 0.0872852487 4 H #2 x 0.0000000000 5 y 0.0000000000 6 z -1.6454049981 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry 1 1 F #1 z 3 2 H #2 z 6 Symmetry 2 3 F #1 x 1 4 H #2 x 4 Symmetry 3 5 F #1 y 2 6 H #2 y 5 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 90 50 50 25 Symmetry 1 1 F #1 s 1 2 F #1 s 2 3 F #1 s 3 4 F #1 s 4 5 F #1 s 5 6 F #1 s 6 7 F #1 s 7 8 F #1 z 20 9 F #1 z 21 10 F #1 z 22 11 F #1 z 23 12 F #1 z 24 13 F #1 z 25 14 F #1 xx 26 15 F #1 xx 27 16 F #1 xx 28 17 F #1 xx 29 18 F #1 xx 30 19 F #1 yy 41 20 F #1 yy 42 21 F #1 yy 43 22 F #1 yy 44 23 F #1 yy 45 24 F #1 zz 51 25 F #1 zz 52 26 F #1 zz 53 27 F #1 zz 54 28 F #1 zz 55 29 F #1 xxz 64 30 F #1 xxz 65 31 F #1 xxz 66 32 F #1 xxz 67 33 F #1 yyz 84 34 F #1 yyz 85 35 F #1 yyz 86 36 F #1 yyz 87 37 F #1 zzz 92 38 F #1 zzz 93 39 F #1 zzz 94 40 F #1 zzz 95 41 F #1 xxxx 96 42 F #1 xxxx 97 43 F #1 xxxx 98 44 F #1 xxyy 105 45 F #1 xxyy 106 46 F #1 xxyy 107 47 F #1 xxzz 111 48 F #1 xxzz 112 49 F #1 xxzz 113 50 F #1 yyyy 126 51 F #1 yyyy 127 52 F #1 yyyy 128 53 F #1 yyzz 132 54 F #1 yyzz 133 55 F #1 yyzz 134 56 F #1 zzzz 138 57 F #1 zzzz 139 58 F #1 zzzz 140 59 H #2 s 141 60 H #2 s 142 61 H #2 s 143 62 H #2 s 144 63 H #2 s 145 64 H #2 s 146 65 H #2 z 157 66 H #2 z 158 67 H #2 z 159 68 H #2 z 160 69 H #2 z 161 70 H #2 xx 162 71 H #2 xx 163 72 H #2 xx 164 73 H #2 xx 165 74 H #2 yy 174 75 H #2 yy 175 76 H #2 yy 176 77 H #2 yy 177 78 H #2 zz 182 79 H #2 zz 183 80 H #2 zz 184 81 H #2 zz 185 82 H #2 xxz 192 83 H #2 xxz 193 84 H #2 xxz 194 85 H #2 yyz 207 86 H #2 yyz 208 87 H #2 yyz 209 88 H #2 zzz 213 89 H #2 zzz 214 90 H #2 zzz 215 Symmetry 2 91 F #1 x 8 92 F #1 x 9 93 F #1 x 10 94 F #1 x 11 95 F #1 x 12 96 F #1 x 13 97 F #1 xz 36 98 F #1 xz 37 99 F #1 xz 38 100 F #1 xz 39 101 F #1 xz 40 102 F #1 xxx 56 103 F #1 xxx 57 104 F #1 xxx 58 105 F #1 xxx 59 106 F #1 xyy 68 107 F #1 xyy 69 108 F #1 xyy 70 109 F #1 xyy 71 110 F #1 xzz 76 111 F #1 xzz 77 112 F #1 xzz 78 113 F #1 xzz 79 114 F #1 xxxz 102 115 F #1 xxxz 103 116 F #1 xxxz 104 117 F #1 xyyz 117 118 F #1 xyyz 118 119 F #1 xyyz 119 120 F #1 xzzz 123 121 F #1 xzzz 124 122 F #1 xzzz 125 123 H #2 x 147 124 H #2 x 148 125 H #2 x 149 126 H #2 x 150 127 H #2 x 151 128 H #2 xz 170 129 H #2 xz 171 130 H #2 xz 172 131 H #2 xz 173 132 H #2 xxx 186 133 H #2 xxx 187 134 H #2 xxx 188 135 H #2 xyy 195 136 H #2 xyy 196 137 H #2 xyy 197 138 H #2 xzz 201 139 H #2 xzz 202 140 H #2 xzz 203 Symmetry 3 141 F #1 y 14 142 F #1 y 15 143 F #1 y 16 144 F #1 y 17 145 F #1 y 18 146 F #1 y 19 147 F #1 yz 46 148 F #1 yz 47 149 F #1 yz 48 150 F #1 yz 49 151 F #1 yz 50 152 F #1 xxy 60 153 F #1 xxy 61 154 F #1 xxy 62 155 F #1 xxy 63 156 F #1 yyy 80 157 F #1 yyy 81 158 F #1 yyy 82 159 F #1 yyy 83 160 F #1 yzz 88 161 F #1 yzz 89 162 F #1 yzz 90 163 F #1 yzz 91 164 F #1 xxyz 108 165 F #1 xxyz 109 166 F #1 xxyz 110 167 F #1 yyyz 129 168 F #1 yyyz 130 169 F #1 yyyz 131 170 F #1 yzzz 135 171 F #1 yzzz 136 172 F #1 yzzz 137 173 H #2 y 152 174 H #2 y 153 175 H #2 y 154 176 H #2 y 155 177 H #2 y 156 178 H #2 yz 178 179 H #2 yz 179 180 H #2 yz 180 181 H #2 yz 181 182 H #2 xxy 189 183 H #2 xxy 190 184 H #2 xxy 191 185 H #2 yyy 204 186 H #2 yyy 205 187 H #2 yyy 206 188 H #2 yzz 210 189 H #2 yzz 211 190 H #2 yzz 212 Symmetry 4 191 F #1 xy 31 192 F #1 xy 32 193 F #1 xy 33 194 F #1 xy 34 195 F #1 xy 35 196 F #1 xyz 72 197 F #1 xyz 73 198 F #1 xyz 74 199 F #1 xyz 75 200 F #1 xxxy 99 201 F #1 xxxy 100 202 F #1 xxxy 101 203 F #1 xyyy 114 204 F #1 xyyy 115 205 F #1 xyyy 116 206 F #1 xyzz 120 207 F #1 xyzz 121 208 F #1 xyzz 122 209 H #2 xy 166 210 H #2 xy 167 211 H #2 xy 168 212 H #2 xy 169 213 H #2 xyz 198 214 H #2 xyz 199 215 H #2 xyz 200 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 3 perturbation 1 in 3 (y-translation) perturbation number: 5 perturbation 1 in 1 (z-translation) perturbation number: 1 relation for x-direction : 1 = - ( 2 ) relation for y-direction : 1 = - ( 2 ) relation for z-direction : 1 = - ( 2 ) 2 2 2 0 Translational invariance is used. Evaluation of 1e integral derivatives required 0.27 seconds. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.2700 seconds. in runit xvdint 0 GETMEM: Allocated 190 MB of memory in. Coupled-perturbed HF (CPHF) equations are solved for RHF-CC/MBPT second-order properties. There is 1 perturbation within irrep 1. CPHF converged after 12 iterations. Calculation of total derivative of f 1 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 25.00000000 uij elements 0.0000000 -0.0007826 0.0018936 0.0007826 0.0000000 -0.3873508 -0.0018936 0.3873508 0.0000000 0.0000000 0.0000000 canonical perturbed fock matrix 0.3672257 0.0000000 0.0000000 0.0000000 0.2886848 0.0000000 0.0000000 0.0000000 0.1442933 0.2240102 0.2240102 There is 1 perturbation within irrep 2. CPHF converged after 11 iterations. Calculation of total derivative of f 1 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 25.00000000 uij elements 0.0022635 -0.3526678 0.6037997 -0.0022635 0.3526678 -0.6037997 canonical perturbed fock matrix 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 There is 1 perturbation within irrep 3. CPHF converged after 11 iterations. Calculation of total derivative of f 1 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 25.00000000 uij elements 0.0022635 -0.3526678 0.6037997 -0.0022635 0.3526678 -0.6037997 canonical perturbed fock matrix 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 SCF static dipole polarizability -------------------------------- Ex Ey Ez Ex 4.492829 0.000000 0.000000 Ey 0.000000 4.492829 0.000000 Ez 0.000000 0.000000 5.753056 @CHECKOUT-I, Total execution time : 1.0100 seconds. in runit xcphf 0 GETMEM: Allocated 190 MB of memory in. Dipole polarizabilities are calculated at the CCSD(T) level. G(ab,cd) and dG(ab,cd)/dx are not explicitly calculated. AO based algorithm is used. Perturbed canonical orbitals are used. Ex is a perturbation of irrep 2. Ey is a perturbation of irrep 3. Ez is a perturbation of irrep 1. 1 1 CPHF coeficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) 1 1 2 2 3 3 4 4 Total CPU time : 0.619998931884766 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 2.50000000000000 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.34000015258789 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 2.38000106811523 processed 5333863 ao basis integrals from 8890 buffers. 1 1 2 2 3 3 4 4 Total CPU time : 0.619998931884766 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 2.50000000000000 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.28000068664551 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 1.57999992370605 processed 5333863 ao basis integrals from 8890 buffers. 1 1 2 2 3 3 4 4 Total CPU time : 0.610000610351563 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 2.50000000000000 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.27000045776367 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 1.57999801635742 processed 5333863 ao basis integrals from 8890 buffers. Formation of ^chi using AO integrals: Transformation of IIII integrals: 1 pass through the AO integral file was needed. 1650071 AO integrals were read from file IIII. Tranformation of first (perturbed) index required 0.6 seconds. Tranformation of remaining (unperturbed) indices required 0.6 seconds. Transformation of IIJJ integrals: 1 pass through the AO integral file was needed. 3774050 AO integrals were read from file IIJJ. Tranformation of first (perturbed) index required 1.0 seconds. Tranformation of remaining (unperturbed) indices required 0.4 seconds. Transformation of IJIJ integrals: 1 pass through the AO integral file was needed. 7069417 AO integrals were read from file IJIJ. Tranformation of first (perturbed) index required 2.5 seconds. Tranformation of remaining (unperturbed) indices required 0.7 seconds. Transformation of IJKL integrals: 1 pass through the AO integral file was needed. 5333863 AO integrals were read from file IJKL. Tranformation of first (perturbed) index required 2.2 seconds. Tranformation of remaining (unperturbed) indices required 0.5 seconds. MO basis integral derivatives are being calculated (Symmetry block 1, perturbation 1) First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 1) Resorts of perturbed amplitudes and integrals required 0.0 seconds. Construction of required 9.1 seconds. Starting iterative solution of the perturbed CC equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : 0.64683386E-01. Largest element of DIIS residual : 0.64683386E-01. Convergence information after 2 iterations: Largest element of residual vector : -0.69557202E-02. Largest element of DIIS residual : 0.99259791E-02. Convergence information after 3 iterations: Largest element of residual vector : 0.10740732E-01. Largest element of DIIS residual : -0.14297713E-02. Convergence information after 4 iterations: Largest element of residual vector : 0.12473447E-02. Largest element of DIIS residual : 0.67172632E-03. Convergence information after 5 iterations: Largest element of residual vector : 0.38339785E-03. Largest element of DIIS residual : -0.18148323E-03. Convergence information after 6 iterations: Largest element of residual vector : 0.93665652E-04. Largest element of DIIS residual : 0.41882275E-04. Convergence information after 7 iterations: Largest element of residual vector : -0.24539561E-04. Largest element of DIIS residual : -0.23188578E-04. Convergence information after 8 iterations: Largest element of residual vector : 0.94465482E-05. Largest element of DIIS residual : -0.50339277E-05. Convergence information after 9 iterations: Largest element of residual vector : -0.29428771E-05. Largest element of DIIS residual : -0.21896550E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.11798118E-05. Largest element of DIIS residual : -0.44175911E-06. Convergence information after 11 iterations: Largest element of residual vector : -0.21703933E-06. Largest element of DIIS residual : -0.15520502E-06. Convergence information after 12 iterations: Largest element of residual vector : -0.79015941E-07. Largest element of DIIS residual : -0.65020248E-07. Convergence information after 13 iterations: Largest element of residual vector : -0.35129658E-07. Largest element of DIIS residual : 0.21961830E-07. Convergence information after 14 iterations: Largest element of residual vector : 0.12598316E-07. Largest element of DIIS residual : 0.10802020E-07. Convergence information after 15 iterations: Largest element of residual vector : 0.62807275E-08. Largest element of DIIS residual : 0.44152724E-08. Convergence information after 16 iterations: Largest element of residual vector : 0.24619312E-08. Largest element of DIIS residual : -0.18394718E-08. Convergence information after 17 iterations: Largest element of residual vector : -0.97659827E-09. Largest element of DIIS residual : -0.87066831E-09. Convergence information after 18 iterations: Largest element of residual vector : -0.46869369E-09. Largest element of DIIS residual : -0.20615845E-09. Convergence information after 19 iterations: Largest element of residual vector : -0.11312251E-09. Largest element of DIIS residual : -0.69537964E-10. Perturbed amplitude equations converged in 19 iterations. Dominant contributions to perturbed wavefunction: 5 0 111 0 -0.0490218285 AA 4 0 72 0 -0.0490218285 AA 3 3 17 10 0.0441496181 ABAB 3 3 10 17 0.0441496181 ABAB 5 0 109 0 0.0429672754 AA 4 0 70 0 0.0429672754 AA 3 3 17 15 -0.0411524537 ABAB 3 3 15 17 -0.0411524537 ABAB 4 0 74 0 0.0375500850 AA 5 0 113 0 0.0375500850 AA 3 3 21 17 0.0373314352 ABAB 3 3 17 21 0.0373314352 ABAB 3 3 12 10 -0.0362805961 ABAB 3 3 10 12 -0.0362805961 ABAB 3 3 21 21 0.0339871342 ABAB 3 3 17 7 -0.0335611500 ABAB 3 3 7 17 -0.0335611500 ABAB 3 3 15 12 0.0330663763 ABAB 3 3 12 15 0.0330663763 ABAB 3 3 17 14 -0.0330489267 ABAB Total CCSD gradient is 0.040731382265099. norm of converged amps 0.401385346949736 There are 30 ijk combinations. PARA: timing for (T) xsdcc 206.01 seconds. total triples energy 0.00000000000000D+000 total triples energy gradient 3.97144211053833D-003 total triples energy gradient 2.00366421672972D-004 total triples energy gradient 0.00000000000000D+000 Starting iterative solution of the perturbed Lambda equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : 0.67637584E-01. Largest element of DIIS residual : 0.67637584E-01. Convergence information after 2 iterations: Largest element of residual vector : -0.62301674E-02. Largest element of DIIS residual : 0.12867259E-01. Convergence information after 3 iterations: Largest element of residual vector : 0.11040874E-01. Largest element of DIIS residual : -0.15838538E-02. Convergence information after 4 iterations: Largest element of residual vector : 0.13822781E-02. Largest element of DIIS residual : 0.65348556E-03. Convergence information after 5 iterations: Largest element of residual vector : 0.40492171E-03. Largest element of DIIS residual : -0.19890660E-03. Convergence information after 6 iterations: Largest element of residual vector : 0.10864744E-03. Largest element of DIIS residual : 0.44626871E-04. Convergence information after 7 iterations: Largest element of residual vector : -0.25738886E-04. Largest element of DIIS residual : -0.24496681E-04. Convergence information after 8 iterations: Largest element of residual vector : -0.97094075E-05. Largest element of DIIS residual : -0.52804069E-05. Convergence information after 9 iterations: Largest element of residual vector : -0.31260324E-05. Largest element of DIIS residual : -0.24786577E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.13335719E-05. Largest element of DIIS residual : -0.61478860E-06. Convergence information after 11 iterations: Largest element of residual vector : -0.30974211E-06. Largest element of DIIS residual : 0.21739861E-06. Convergence information after 12 iterations: Largest element of residual vector : 0.12723646E-06. Largest element of DIIS residual : 0.94905023E-07. Convergence information after 13 iterations: Largest element of residual vector : 0.61760283E-07. Largest element of DIIS residual : 0.32715510E-07. Convergence information after 14 iterations: Largest element of residual vector : 0.20918656E-07. Largest element of DIIS residual : 0.14624977E-07. Convergence information after 15 iterations: Largest element of residual vector : 0.94083281E-08. Largest element of DIIS residual : 0.50901142E-08. Convergence information after 16 iterations: Largest element of residual vector : 0.28470090E-08. Largest element of DIIS residual : -0.22349914E-08. Convergence information after 17 iterations: Largest element of residual vector : -0.11829908E-08. Largest element of DIIS residual : -0.11120766E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.59744318E-09. Largest element of DIIS residual : -0.29716761E-09. Convergence information after 19 iterations: Largest element of residual vector : -0.16420405E-09. Largest element of DIIS residual : -0.11053346E-09. Convergence information after 20 iterations: Largest element of residual vector : 0.63712043E-10. Largest element of DIIS residual : 0.51517735E-10. Perturbed Lambda equations converged in 20 iterations. Dominant contributions to perturbed wavefunction: 3 3 17 10 0.0512803151 ABAB 3 3 10 17 0.0512803151 ABAB 3 3 17 15 -0.0466943977 ABAB 3 3 15 17 -0.0466943977 ABAB 3 3 12 10 -0.0441482514 ABAB 3 3 10 12 -0.0441482514 ABAB 3 3 21 17 0.0404646468 ABAB 3 3 17 21 0.0404646468 ABAB 3 3 17 7 -0.0391314832 ABAB 3 3 7 17 -0.0391314832 ABAB 3 3 15 12 0.0390001305 ABAB 3 3 12 15 0.0390001305 ABAB 3 3 17 14 -0.0379295530 ABAB 3 3 14 17 -0.0379295530 ABAB 3 3 12 7 0.0352232064 ABAB 3 3 7 12 0.0352232064 ABAB 5 0 111 0 -0.0349899344 AA 4 0 72 0 -0.0349899344 AA 3 3 21 21 0.0345498461 ABAB 3 3 21 12 -0.0320852562 ABAB Total CCSD gradient is 0.046819862473577. The first-order density matrix is being calculated (Symmetry block 1, perturbation 1) There are 0 special pairs. Calculation of the contributions of to dI(i,j)/dx required 0.6 seconds. Calculation of the contributions of to dI(i,a)/dx required 1.8 seconds. 1 1 2 2 3 3 4 4 Total CPU time : 1.47998046875000 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 5.41998291015625 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.71002197265625 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 3.11999511718750 processed 5333863 ao basis integrals from 8890 buffers. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 12 iterations. 1 2 CPHF coeficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) 1 1 2 2 3 3 4 4 Total CPU time : 0.489990234375000 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 2.13000488281250 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.10003662109375 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 1.60998535156250 processed 5333863 ao basis integrals from 8890 buffers. 2 2 1 1 4 4 3 3 Total CPU time : 0.490051269531250 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 2.11999511718750 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.09997558593750 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 1.64001464843750 processed 5333863 ao basis integrals from 8890 buffers. 1 1 2 2 3 3 4 4 Total CPU time : 0.619995117187500 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 2.51000976562500 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.27996826171875 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 1.58001708984375 processed 5333863 ao basis integrals from 8890 buffers. Formation of ^chi using AO integrals: Transformation of IIII integrals: 1 pass through the AO integral file was needed. 1650071 AO integrals were read from file IIII. Tranformation of first (perturbed) index required 0.3 seconds. Tranformation of remaining (unperturbed) indices required 0.1 seconds. Transformation of IIJJ integrals: 1 pass through the AO integral file was needed. 3774050 AO integrals were read from file IIJJ. Tranformation of first (perturbed) index required 0.7 seconds. Tranformation of remaining (unperturbed) indices required 0.5 seconds. Transformation of IJIJ integrals: 1 pass through the AO integral file was needed. 7069417 AO integrals were read from file IJIJ. Tranformation of first (perturbed) index required 1.5 seconds. Tranformation of remaining (unperturbed) indices required 0.5 seconds. Transformation of IJKL integrals: 1 pass through the AO integral file was needed. 5333863 AO integrals were read from file IJKL. Tranformation of first (perturbed) index required 2.6 seconds. Tranformation of remaining (unperturbed) indices required 0.7 seconds. MO basis integral derivatives are being calculated (Symmetry block 2, perturbation 1) First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 1) Resorts of perturbed amplitudes and integrals required 0.0 seconds. Construction of required 8.9 seconds. Starting iterative solution of the perturbed CC equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : 0.66386024E-01. Largest element of DIIS residual : 0.66386024E-01. Convergence information after 2 iterations: Largest element of residual vector : 0.12250315E-01. Largest element of DIIS residual : 0.12761757E-01. Convergence information after 3 iterations: Largest element of residual vector : 0.15116681E-01. Largest element of DIIS residual : -0.51581682E-02. Convergence information after 4 iterations: Largest element of residual vector : 0.32832861E-02. Largest element of DIIS residual : 0.20952842E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.12057407E-02. Largest element of DIIS residual : -0.36669896E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.24363900E-03. Largest element of DIIS residual : -0.17247698E-03. Convergence information after 7 iterations: Largest element of residual vector : -0.11278681E-03. Largest element of DIIS residual : -0.53352742E-04. Convergence information after 8 iterations: Largest element of residual vector : -0.34605085E-04. Largest element of DIIS residual : -0.18269535E-04. Convergence information after 9 iterations: Largest element of residual vector : -0.11129036E-04. Largest element of DIIS residual : -0.60982581E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.36795230E-05. Largest element of DIIS residual : -0.23760806E-05. Convergence information after 11 iterations: Largest element of residual vector : 0.12516454E-05. Largest element of DIIS residual : 0.75950797E-06. Convergence information after 12 iterations: Largest element of residual vector : -0.49876776E-06. Largest element of DIIS residual : -0.27336417E-06. Convergence information after 13 iterations: Largest element of residual vector : -0.10447783E-06. Largest element of DIIS residual : -0.59842373E-07. Convergence information after 14 iterations: Largest element of residual vector : -0.39213377E-07. Largest element of DIIS residual : -0.22343706E-07. Convergence information after 15 iterations: Largest element of residual vector : -0.12616135E-07. Largest element of DIIS residual : -0.12013828E-07. Convergence information after 16 iterations: Largest element of residual vector : -0.75921354E-08. Largest element of DIIS residual : -0.65598912E-08. Convergence information after 17 iterations: Largest element of residual vector : -0.40928236E-08. Largest element of DIIS residual : -0.27541909E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.17358395E-08. Largest element of DIIS residual : -0.77737507E-09. Convergence information after 19 iterations: Largest element of residual vector : -0.49050203E-09. Largest element of DIIS residual : -0.17585985E-09. Convergence information after 20 iterations: Largest element of residual vector : -0.11633696E-09. Largest element of DIIS residual : -0.75452677E-10. Perturbed amplitude equations converged in 20 iterations. Dominant contributions to perturbed wavefunction: 4 0 7 0 -0.0815911919 AA 4 0 10 0 0.0805201495 AA 4 0 16 0 0.0494719839 AA 5 0 147 0 0.0494719839 AA 4 0 6 0 -0.0486996244 AA 4 0 13 0 -0.0479800039 AA 5 0 146 0 0.0429246556 AA 4 0 11 0 0.0429246556 AA 4 0 19 0 -0.0340026876 AA 4 0 22 0 -0.0302734388 AA 5 0 149 0 -0.0302734388 AA 4 0 15 0 -0.0298434043 AA 4 4 79 10 0.0295851267 ABAB 4 4 10 79 0.0295851267 ABAB 4 0 9 0 -0.0292666609 AA 4 0 8 0 -0.0281337125 AA 4 0 14 0 0.0272116146 AA 4 4 74 10 0.0268853898 ABAB 4 4 10 74 0.0268853898 ABAB 4 3 10 17 0.0267058531 ABAB norm of converged amps 0.392360183030718 There are 30 ijk combinations. PARA: timing for (T) xsdcc 193.25 seconds. total triples energy -8.52323589735484D-003 total triples energy gradient 0.00000000000000D+000 total triples energy gradient 0.00000000000000D+000 total triples energy gradient 0.00000000000000D+000 Starting iterative solution of the perturbed Lambda equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : 0.69665207E-01. Largest element of DIIS residual : 0.69665207E-01. Convergence information after 2 iterations: Largest element of residual vector : -0.93479812E-02. Largest element of DIIS residual : 0.15715386E-01. Convergence information after 3 iterations: Largest element of residual vector : 0.15217426E-01. Largest element of DIIS residual : -0.54883168E-02. Convergence information after 4 iterations: Largest element of residual vector : 0.33957227E-02. Largest element of DIIS residual : 0.21518649E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.12764683E-02. Largest element of DIIS residual : -0.39000208E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.25580348E-03. Largest element of DIIS residual : -0.17119998E-03. Convergence information after 7 iterations: Largest element of residual vector : -0.11193398E-03. Largest element of DIIS residual : -0.57549124E-04. Convergence information after 8 iterations: Largest element of residual vector : -0.37579838E-04. Largest element of DIIS residual : -0.19635787E-04. Convergence information after 9 iterations: Largest element of residual vector : -0.12026591E-04. Largest element of DIIS residual : -0.63504196E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.38435526E-05. Largest element of DIIS residual : -0.18861673E-05. Convergence information after 11 iterations: Largest element of residual vector : -0.10446238E-05. Largest element of DIIS residual : 0.72203254E-06. Convergence information after 12 iterations: Largest element of residual vector : -0.48006133E-06. Largest element of DIIS residual : -0.32312614E-06. Convergence information after 13 iterations: Largest element of residual vector : -0.13156687E-06. Largest element of DIIS residual : -0.81908897E-07. Convergence information after 14 iterations: Largest element of residual vector : -0.50409127E-07. Largest element of DIIS residual : -0.28138249E-07. Convergence information after 15 iterations: Largest element of residual vector : -0.15600741E-07. Largest element of DIIS residual : -0.13841356E-07. Convergence information after 16 iterations: Largest element of residual vector : -0.88050579E-08. Largest element of DIIS residual : -0.76878093E-08. Convergence information after 17 iterations: Largest element of residual vector : -0.47928725E-08. Largest element of DIIS residual : -0.33823717E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.21411253E-08. Largest element of DIIS residual : -0.12852727E-08. Convergence information after 19 iterations: Largest element of residual vector : -0.81199337E-09. Largest element of DIIS residual : -0.39236606E-09. Convergence information after 20 iterations: Largest element of residual vector : -0.25469758E-09. Largest element of DIIS residual : -0.11999720E-09. Convergence information after 21 iterations: Largest element of residual vector : -0.65442335E-10. Largest element of DIIS residual : -0.57522747E-10. Perturbed Lambda equations converged in 21 iterations. Dominant contributions to perturbed wavefunction: 4 0 7 0 -0.0616195124 AA 4 0 10 0 0.0614500888 AA 4 0 6 0 -0.0365894331 AA 4 0 13 0 -0.0353522246 AA 5 0 147 0 0.0350905295 AA 4 0 16 0 0.0350905295 AA 4 4 74 10 0.0346708087 ABAB 4 4 10 74 0.0346708087 ABAB 4 3 10 17 0.0344250696 ABAB 3 4 17 10 0.0344250696 ABAB 4 4 79 10 0.0342251854 ABAB 4 4 10 79 0.0342251854 ABAB 4 4 71 10 0.0321059533 ABAB 4 4 10 71 0.0321059533 ABAB 5 0 146 0 0.0310015572 AA 4 0 11 0 0.0310015572 AA 4 3 7 17 -0.0308851000 ABAB 3 4 17 7 -0.0308851000 ABAB 4 4 74 7 -0.0301798936 ABAB 4 4 7 74 -0.0301798936 ABAB The first-order density matrix is being calculated (Symmetry block 2, perturbation 1) There are 0 special pairs. Calculation of the contributions of to dI(i,j)/dx required 0.5 seconds. Calculation of the contributions of to dI(i,a)/dx required 1.6 seconds. 1 2 2 1 3 4 4 3 Total CPU time : 1.02990722656250 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 4.97009277343750 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 2.76000976562500 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 4.02990722656250 processed 5333863 ao basis integrals from 8890 buffers. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 11 iterations. 1 3 CPHF coeficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) 1 1 2 2 3 3 4 4 Total CPU time : 0.500000000000000 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 2.14001464843750 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.09997558593750 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 1.66003417968750 processed 5333863 ao basis integrals from 8890 buffers. 3 3 4 4 1 1 2 2 Total CPU time : 0.489990234375000 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 2.14001464843750 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.13000488281250 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 1.65002441406250 processed 5333863 ao basis integrals from 8890 buffers. 1 1 2 2 3 3 4 4 Total CPU time : 0.619995117187500 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 2.51000976562500 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.29003906250000 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 1.60998535156250 processed 5333863 ao basis integrals from 8890 buffers. Formation of ^chi using AO integrals: Transformation of IIII integrals: 1 pass through the AO integral file was needed. 1650071 AO integrals were read from file IIII. Tranformation of first (perturbed) index required 0.3 seconds. Tranformation of remaining (unperturbed) indices required 0.1 seconds. Transformation of IIJJ integrals: 1 pass through the AO integral file was needed. 3774050 AO integrals were read from file IIJJ. Tranformation of first (perturbed) index required 1.4 seconds. Tranformation of remaining (unperturbed) indices required 0.7 seconds. Transformation of IJIJ integrals: 1 pass through the AO integral file was needed. 7069417 AO integrals were read from file IJIJ. Tranformation of first (perturbed) index required 1.5 seconds. Tranformation of remaining (unperturbed) indices required 0.5 seconds. Transformation of IJKL integrals: 1 pass through the AO integral file was needed. 5333863 AO integrals were read from file IJKL. Tranformation of first (perturbed) index required 2.6 seconds. Tranformation of remaining (unperturbed) indices required 0.7 seconds. MO basis integral derivatives are being calculated (Symmetry block 3, perturbation 1) First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 1) Resorts of perturbed amplitudes and integrals required 0.0 seconds. Construction of required 8.6 seconds. Starting iterative solution of the perturbed CC equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : 0.66386024E-01. Largest element of DIIS residual : 0.66386024E-01. Convergence information after 2 iterations: Largest element of residual vector : 0.12250315E-01. Largest element of DIIS residual : 0.12761757E-01. Convergence information after 3 iterations: Largest element of residual vector : 0.15116681E-01. Largest element of DIIS residual : -0.51581682E-02. Convergence information after 4 iterations: Largest element of residual vector : 0.32832861E-02. Largest element of DIIS residual : 0.20952842E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.12057407E-02. Largest element of DIIS residual : -0.36669896E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.24363900E-03. Largest element of DIIS residual : -0.17247698E-03. Convergence information after 7 iterations: Largest element of residual vector : -0.11278681E-03. Largest element of DIIS residual : -0.53352742E-04. Convergence information after 8 iterations: Largest element of residual vector : -0.34605085E-04. Largest element of DIIS residual : -0.18269535E-04. Convergence information after 9 iterations: Largest element of residual vector : -0.11129036E-04. Largest element of DIIS residual : -0.60982582E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.36795230E-05. Largest element of DIIS residual : -0.23760807E-05. Convergence information after 11 iterations: Largest element of residual vector : 0.12516453E-05. Largest element of DIIS residual : 0.75950795E-06. Convergence information after 12 iterations: Largest element of residual vector : -0.49876765E-06. Largest element of DIIS residual : -0.27336403E-06. Convergence information after 13 iterations: Largest element of residual vector : -0.10447786E-06. Largest element of DIIS residual : -0.59842411E-07. Convergence information after 14 iterations: Largest element of residual vector : -0.39213370E-07. Largest element of DIIS residual : -0.22343705E-07. Convergence information after 15 iterations: Largest element of residual vector : -0.12615988E-07. Largest element of DIIS residual : -0.12013657E-07. Convergence information after 16 iterations: Largest element of residual vector : -0.75921290E-08. Largest element of DIIS residual : -0.65599021E-08. Convergence information after 17 iterations: Largest element of residual vector : -0.40928183E-08. Largest element of DIIS residual : -0.27542077E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.17358550E-08. Largest element of DIIS residual : -0.77739595E-09. Convergence information after 19 iterations: Largest element of residual vector : -0.49053952E-09. Largest element of DIIS residual : -0.17589833E-09. Convergence information after 20 iterations: Largest element of residual vector : -0.11627157E-09. Largest element of DIIS residual : 0.75453080E-10. Perturbed amplitude equations converged in 20 iterations. Dominant contributions to perturbed wavefunction: 5 0 7 0 -0.0815911919 AA 5 0 10 0 0.0805201495 AA 4 0 147 0 0.0494719839 AA 5 0 16 0 -0.0494719839 AA 5 0 6 0 -0.0486996244 AA 5 0 13 0 -0.0479800039 AA 5 0 11 0 -0.0429246556 AA 4 0 146 0 0.0429246556 AA 5 0 19 0 -0.0340026876 AA 4 0 149 0 -0.0302734388 AA 5 0 22 0 0.0302734388 AA 5 0 15 0 -0.0298434043 AA 5 5 118 10 0.0295851267 ABAB 5 5 10 118 0.0295851267 ABAB 5 0 9 0 -0.0292666609 AA 5 0 8 0 -0.0281337125 AA 5 0 14 0 0.0272116146 AA 5 5 113 10 0.0268853898 ABAB 5 5 10 113 0.0268853898 ABAB 5 3 10 17 0.0267058531 ABAB norm of converged amps 0.392360183030978 There are 30 ijk combinations. PARA: timing for (T) xsdcc 193.18 seconds. total triples energy -8.52323589735484D-003 total triples energy gradient 0.00000000000000D+000 total triples energy gradient 0.00000000000000D+000 total triples energy gradient 0.00000000000000D+000 Starting iterative solution of the perturbed Lambda equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : 0.69665207E-01. Largest element of DIIS residual : 0.69665207E-01. Convergence information after 2 iterations: Largest element of residual vector : -0.93479812E-02. Largest element of DIIS residual : 0.15715386E-01. Convergence information after 3 iterations: Largest element of residual vector : 0.15217426E-01. Largest element of DIIS residual : -0.54883168E-02. Convergence information after 4 iterations: Largest element of residual vector : 0.33957227E-02. Largest element of DIIS residual : 0.21518649E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.12764683E-02. Largest element of DIIS residual : -0.39000208E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.25580348E-03. Largest element of DIIS residual : -0.17119998E-03. Convergence information after 7 iterations: Largest element of residual vector : -0.11193398E-03. Largest element of DIIS residual : -0.57549124E-04. Convergence information after 8 iterations: Largest element of residual vector : -0.37579838E-04. Largest element of DIIS residual : -0.19635787E-04. Convergence information after 9 iterations: Largest element of residual vector : -0.12026591E-04. Largest element of DIIS residual : -0.63504193E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.38435529E-05. Largest element of DIIS residual : -0.18861672E-05. Convergence information after 11 iterations: Largest element of residual vector : -0.10446237E-05. Largest element of DIIS residual : 0.72203257E-06. Convergence information after 12 iterations: Largest element of residual vector : -0.48006145E-06. Largest element of DIIS residual : -0.32312630E-06. Convergence information after 13 iterations: Largest element of residual vector : -0.13156682E-06. Largest element of DIIS residual : -0.81908825E-07. Convergence information after 14 iterations: Largest element of residual vector : -0.50409086E-07. Largest element of DIIS residual : -0.28138236E-07. Convergence information after 15 iterations: Largest element of residual vector : -0.15600760E-07. Largest element of DIIS residual : -0.13841409E-07. Convergence information after 16 iterations: Largest element of residual vector : -0.88051137E-08. Largest element of DIIS residual : -0.76878771E-08. Convergence information after 17 iterations: Largest element of residual vector : -0.47928066E-08. Largest element of DIIS residual : -0.33822469E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.21412273E-08. Largest element of DIIS residual : -0.12854189E-08. Convergence information after 19 iterations: Largest element of residual vector : -0.81197826E-09. Largest element of DIIS residual : -0.39232476E-09. Convergence information after 20 iterations: Largest element of residual vector : -0.25461962E-09. Largest element of DIIS residual : -0.11999364E-09. Convergence information after 21 iterations: Largest element of residual vector : -0.65420540E-10. Largest element of DIIS residual : 0.57467642E-10. Perturbed Lambda equations converged in 21 iterations. Dominant contributions to perturbed wavefunction: 5 0 7 0 -0.0616195124 AA 5 0 10 0 0.0614500888 AA 5 0 6 0 -0.0365894331 AA 5 0 13 0 -0.0353522246 AA 5 0 16 0 -0.0350905295 AA 4 0 147 0 0.0350905295 AA 5 5 113 10 0.0346708087 ABAB 5 5 10 113 0.0346708087 ABAB 5 3 10 17 0.0344250696 ABAB 3 5 17 10 0.0344250696 ABAB 5 5 118 10 0.0342251854 ABAB 5 5 10 118 0.0342251854 ABAB 5 5 110 10 0.0321059533 ABAB 5 5 10 110 0.0321059533 ABAB 5 0 11 0 -0.0310015572 AA 4 0 146 0 0.0310015572 AA 5 3 7 17 -0.0308851000 ABAB 3 5 17 7 -0.0308851000 ABAB 5 5 113 7 -0.0301798936 ABAB 5 5 7 113 -0.0301798936 ABAB The first-order density matrix is being calculated (Symmetry block 3, perturbation 1) There are 0 special pairs. Calculation of the contributions of to dI(i,j)/dx required 0.2 seconds. Calculation of the contributions of to dI(i,a)/dx required 1.6 seconds. 1 3 2 4 3 1 4 2 Total CPU time : 0.489990234375000 processed 1650071 ao basis integrals from 2751 buffers. Total CPU time : 2.17993164062500 processed 7069417 ao basis integrals from 11783 buffers. Total CPU time : 1.10009765625000 processed 3774050 ao basis integrals from 6291 buffers. Total CPU time : 1.65991210937500 processed 5333863 ao basis integrals from 8890 buffers. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 11 iterations. @CHECKOUT-I, Total execution time : 2311.6899 seconds. in runit xsdcc 0 ------------------------------------------------------------------- CCSD(T) Polarizability Tensor (in a.u.) ------------------------------------------------------------------- X Y Z X 5.1889759 0.0000000 0.0000000 Y 0.0000000 5.1889759 0.0000000 Z 0.0000000 0.0000000 6.3222194 ------------------------------------------------------------------- ------------------------------------------------------------------- HF-SCF Polarizability Tensor (in a.u.) ------------------------------------------------------------------- X Y Z X 4.4928288 0.0000000 0.0000000 Y 0.0000000 4.4928288 0.0000000 Z 0.0000000 0.0000000 5.7530565 ------------------------------------------------------------------- in runit xjoda 0