in shell rm -f FILES 0 ************************************************************************* AAAAA CCCCCC EEEEEEEE SSSSSS 2222222222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCC EEE SSS 222 222 AAAAAAAAA CCC EEEEEE SSSS 222 222 AAA AAA CCC EEE SSS 222 222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCCCCC EEEEEEEE SSSSSS 2222222222 ************************************************************************* ******************************************************* * ACES2: Advanced Concepts in Electronic Structure II * ******************************************************* Department of Chemistry Institut fuer Physikalische Chemie University of Texas at Austin Universitaet Mainz Austin, TX 48792, USA D-55099 Mainz, Germany Mainz-Austin-Budapest-Version 2007 feynman.chemie.uni-mainz.de Di Apr 22 16:04:17 CEST 2008 integer*8 version is running ------------------------------------------------------------------- Input from ZMAT file ------------------------------------------------------------------- CCSD/aug-cc-pVQZ Raman intensities for BH using a frequency of 0.08859 H B 1 R R = 2.363276560974184 *ACES2(CALC=CCSD UNITS=BOHR BASIS=AUG-PVDZ VIB=ANALYTIC RAMAN_INT=ON RAMAN_ORB=UNRELAXED CC_CONV=10 LINEQ_CONV=10 SCF_CONV=10 MEMORY=150000000) ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL CCSD [ 10] *** DERIV_LEV IDRLVL SECOND [ 2] *** CC_CONV ICCCNV 10D- 10 *** SCF_CONV ISCFCV 10D- 10 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 50 cycles LINDEP_TOL ILINDP 8 *** RDO IRDOFM ON [ 1] *** SCF_EXTRAPO IRPP ON [ 1] *** REFERENCE IREFNC RHF [ 0] *** CC_EXPORDER ICCEOR 5 *** TAMP_SUM IEVERY 5 *** NTOP_TAMP ITOPT2 15 *** CCORBOPT ICCORB OFF [ 0] x 0.01 SCF_MAXCYC ISCFCY 150 cycles OCCUPATION IOCCU ESTIMATED BY SCF PROPS IPROPS OFF [ 0] *** 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 150000000 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 ANALYTIC [ 1] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 0 10-4 bohr POINTS IGRDFD 0 *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM ON [ 0] *** BASIS IBASIS AUG-PVDZ [ 33] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB STANDARD [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD INTERNAL [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS BOHR [ 1] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL GRADONLY [ 0] *** VTRAN IVTRAN FULL/PARTIAL [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT NONE [ 0] *** LINEQ_CONV IZTACN 10D- 10 cycles TREAT_PERT ITREAT SIMULTANEOUS [ 0] *** ESTATE_PROP IEXPRP OFF [ 0] *** GEO_MAXCYC IOPTCY 50 *** ABCDTYPE IABCDT STANDARD [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** FOCK IFOCK AO [ 1] *** ESTATE_MAXC IEXMXC 20 *** ESTATE_CONV IEXTOL 10D- 5 *** DIRECT IDIRCT OFF [ 0] *** GAMMA_ABCD IGABCD STORE [ 0] *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LINEQ_MAXCY ILMAXC 50 *** 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 VCC [ 0] *** OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] *** UIJ_THRESHO IUIJTH 25 *** SCF_DAMPING IDAMP 0 x 10-3 PROP_INTEGR IINTYP INTERNAL [ 0] *** ANH_SYMMETR IANHSM ABELIAN [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** EOM_NONIT EOMNON OFF [ 0] *** VIB_ALGORIT IGEALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** SPINROTATIO ISRCON OFF [ 0] *** CIS_CONV ICISTL 5 *** ANH_STEPSIZ ICUBST 50000 x 10-6 SPIN_FLIP ISPFLP OFF [ 0] *** GRID IGRID OFF [ 0] *** DBOC IDBOC OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** ESTATE_LOCK IESLOC OFF [ 0] *** UNOS IUNOS OFF [ 0] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** RELATIVIST IRELAT OFF [ 0] *** FROZEN_CORE IFROCO OFF [ 0] *** EXCITATION IEXCIT 0 *** 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 ON [ 1] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** BREIT IBREIT OFF [ 0] *** MEM_UNIT IMEMU INTEGERWORDS [ 0] *** SPIN_ORBIT ISPORB OFF [ 0] *** GENBAS_4 IGNBS4 0 *** SPIN_SCAL ISCSMP OFF [ 0] *** NACOUPLING IVCOUP OFF [ 0] *** GRID_ALGO IGALGO SERIAL [ 0] *** VIBPHASE ISETPH STANDARD [ 0] *** MRCC IMRCCC OFF [ 0] *** ------------------------------------------------------------------- 2 entries found in Z-matrix Job Title : CCSD/aug-cc-pVQZ Raman intensities for BH using a frequency of 0.08859 There are 1 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- H B 1 R *Initial values for internal coordinates* Name Value R 2.3632765610 -------------------------------------------------------------------------------- 1 H 1 1.00783 2 B 5 11.00931 Rotational constants (in cm-1): 11.6740376456 11.6740376456 Rotational constants (in MHz): 349978.8930871122 349978.8930871122 ******************************************************************************** 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 2.11571 a.u. *There is 1 degree of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 1 parameters can have non-zero derivatives within the totally symmetric subspace: R [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. R [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- H 1 0.00000000 0.00000000 2.16507872 B 5 0.00000000 0.00000000 -0.19819784 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) H B [ 1] [ 2] H [ 1] 0.00000 B [ 2] 1.25059 0.00000 Rotational constants (in cm-1): 11.6740376456 0.0000000000 Rotational constants (in MHz): 349978.8930871122 0.0000000000 real charge There are 32 basis functions. 0 seconds walltime passed in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- Input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** CCSD/aug-cc-pVQZ Raman intensities for BH using a frequency of 0.08859 2 2 X Y 0.10E-08 0 0 9999.00 3.00 1.00000000 1 2 1 1 H #1 0.000000000000 0.000000000000 2.165078722009 5 3 13.0100000000000 1.968500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.96200000000000 0.137977000000000 0.000000000000000E+000 0.000000000000000E+000 0.444600000000000 0.478148000000000 0.000000000000000E+000 0.000000000000000E+000 0.122000000000000 0.501240000000000 1.00000000000000 0.000000000000000E+000 2.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.727000000000000 1.00000000000000 0.000000000000000E+000 0.141000000000000 0.000000000000000E+000 1.00000000000000 5.00000000 1 3 1 1 1 B #2 0.000000000000 0.000000000000 -0.198197838965 10 4 4570.00000000000 6.960000000000000E-004 -1.390000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 685.900000000000 5.353000000000000E-003 -1.097000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 156.500000000000 2.713400000000000E-002 -5.444000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 44.4700000000000 0.101380000000000 -2.191600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 14.4800000000000 0.272055000000000 -5.975100000000000E-002 0.000000000000000E+000 0.000000000000000E+000 5.13100000000000 0.448403000000000 -0.138732000000000 0.000000000000000E+000 0.000000000000000E+000 1.89800000000000 0.290123000000000 -0.131482000000000 0.000000000000000E+000 0.000000000000000E+000 0.332900000000000 1.432200000000000E-002 0.539526000000000 0.000000000000000E+000 0.000000000000000E+000 0.104300000000000 -3.486000000000000E-003 0.580774000000000 1.00000000000000 0.000000000000000E+000 3.105000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 6.00100000000000 3.548100000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.24100000000000 0.198072000000000 0.000000000000000E+000 0.000000000000000E+000 0.336400000000000 0.505230000000000 0.000000000000000E+000 0.000000000000000E+000 9.538000000000001E-002 0.479499000000000 1.00000000000000 0.000000000000000E+000 2.378000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.343000000000000 1.00000000000000 0.000000000000000E+000 9.039999999999999E-002 0.000000000000000E+000 1.00000000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 2.1157066771 a.u. required memory for a1 array 3020257 words required memory for a2 array 2070308 words basis number: 1 9 basis number: 5 25 GETMEM: Allocated 54 MB of memory in. NOT ENOUGH MEMORY FOR SO-ECP CALCULATION! SET IXSIZE TO : 16100001 @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 6256 integrals of symmetry type I I I I @TWOEL-I, 12683 integrals of symmetry type I J I J @TWOEL-I, 7722 integrals of symmetry type I I J J @TWOEL-I, 3746 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 30407. @MOLECU-I, Two electron integrals required 0.02000 seconds. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0 seconds walltime passed in runit xvmol 0 GETMEM: Allocated 1144 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xvmol2ja 0 There are 32 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 16 2 7 3 7 4 2 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: 80246 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 0 0 0 Beta population by irrep: 3 0 0 0 naotot 34 ierr 29 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 2.11570667714797711056 0.0000000000D+00 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 1 -23.69865461682843843505 0.2299712004D+02 largest error matrix element: 0.7994520020D+00 norm of error vector: 0.2142411663D+01 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 2 -24.84999027191711462592 0.2289465104D+02 largest error matrix element: -0.1986043599D+00 norm of error vector: 0.7575695627D+00 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 3 -25.10716402564309390755 0.8046081327D+01 largest error matrix element: -0.7000520437D-01 norm of error vector: 0.2548054019D+00 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 4 -25.12471368517733338876 0.5327678869D+00 largest error matrix element: 0.1449772853D-01 norm of error vector: 0.5601194939D-01 current occupation vector 3 0 0 0 3 0 0 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -2.868816295631405E-013 1.151361216822800E-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 5.662137425588298E-015 6.220245105193552E-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.365574320288943E-014 -5.474733080074179E-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -6.661338147750939E-016 1.805142407079741E-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.543210004228968E-014 -2.958137207409450E-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 2.664535259100376E-015 -1.160530005428484E-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.442490654175344E-015 1.311450947838466E-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -2.220446049250313E-016 -1.457167719820518E-016 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 5 -25.12625706214576126740 0.1341261397D+00 largest error matrix element: 0.3359072409D-02 norm of error vector: 0.9474787830D-02 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 6 -25.12630704130571146493 0.1617898303D-01 largest error matrix element: -0.5111483827D-03 norm of error vector: 0.1931252335D-02 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 7 -25.12630925893790134751 0.5989074700D-02 largest error matrix element: 0.9759084123D-04 norm of error vector: 0.3308906844D-03 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 8 -25.12630931151324631401 0.1254684945D-02 largest error matrix element: -0.1205414866D-04 norm of error vector: 0.5364172073D-04 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 9 -25.12630931341983142602 0.1219298464D-03 largest error matrix element: -0.1518703904D-05 norm of error vector: 0.6216148168D-05 current occupation vector 3 0 0 0 3 0 0 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.381739333008227E-013 3.221659546159361E-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.122435477896033E-013 -7.088944350557317E-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.654232306691483E-014 -6.786780339107512E-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 7.771561172376096E-016 4.252457760922645E-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.654232306691483E-014 -6.786780339107512E-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 7.771561172376096E-016 4.252457760922645E-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 5.551115123125783E-015 1.186550857568136E-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.220446049250313E-016 -2.914335439641036E-016 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 10 -25.12630931344332907429 0.8922876934D-05 largest error matrix element: 0.2138688087D-06 norm of error vector: 0.8187156746D-06 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 11 -25.12630931344365237123 0.2812572726D-05 largest error matrix element: 0.3654683058D-07 norm of error vector: 0.1305199812D-06 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 12 -25.12630931344365592395 0.3572783143D-06 largest error matrix element: -0.1559893088D-08 norm of error vector: 0.7805532439D-08 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 13 -25.12630931344370210923 0.2600061418D-07 largest error matrix element: -0.1718416406D-09 norm of error vector: 0.6958229390D-09 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 14 -25.12630931344367368752 0.1121644652D-08 largest error matrix element: -0.3426920813D-10 norm of error vector: 0.1363852946D-09 current occupation vector 3 0 0 0 3 0 0 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -2.002842336423782E-013 5.008586962871025E-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -8.570921750106208E-014 1.268532343207671E-013 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -9.325873406851315E-015 -3.615597404804660E-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 2.220446049250313E-016 -1.219185342959950E-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -9.103828801926284E-015 -1.845312097570329E-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.881784197001252E-016 1.676176558662590E-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 5.551115123125783E-015 1.242062008799394E-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.220446049250313E-016 -2.012279232133096E-016 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 15 -25.12630931344370921465 0.2441838468D-09 largest error matrix element: 0.5139005651D-11 norm of error vector: 0.1957705547D-10 current occupation vector 3 0 0 0 3 0 0 0 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. 16 -25.12630931344367013480 0.1050239479D-09 largest error matrix element: -0.6381582856D-12 norm of error vector: 0.2261017612D-11 current occupation vector 3 0 0 0 3 0 0 0 SCF has converged. save density matrix on hard disk total electron number: 6.00000000000002 processed 6256 ao basis integrals from 11 buffers. processed 7722 ao basis integrals from 13 buffers. processed 12683 ao basis integrals from 22 buffers. E(SCF)= -25.12630931344367013480 0.4790390307D-11 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 3 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 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 -7.6937939465 -209.3605049060 SG+ A1 (1) 2 2 -0.6450982209 -17.5541599080 SG+ A1 (1) 3 3 -0.3478798254 -9.4663694404 SG+ A1 (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 4 24 0.0267007285 0.7265697586 PI B2 (3) 5 17 0.0267007285 0.7265697586 PI B1 (2) 6 4 0.0530959206 1.4448253788 SG+ A1 (1) 7 5 0.0650043951 1.7688741182 SG+ A1 (1) 8 18 0.1066299614 2.9015727113 PI B1 (2) 9 25 0.1066299614 2.9015727113 PI B2 (3) 10 6 0.1308003605 3.5592881363 SG+ A1 (1) 11 7 0.2683789423 7.3030225740 SG+ A1 (1) 12 19 0.2740398036 7.4570637133 PI B1 (2) 13 26 0.2740398036 7.4570637133 PI B2 (3) 14 31 0.2761204988 7.5136827753 DE A2 (4) 15 8 0.2761204988 7.5136827753 DE A1 (1) 16 9 0.3573342451 9.7236394021 SG+ A1 (1) 17 10 0.4085980555 11.1186101151 SG+ A1 (1) 18 20 0.4974995191 13.5377618931 PI B1 (2) 19 27 0.4974995191 13.5377618931 PI B2 (3) 20 21 0.5583050081 15.1923770236 PI B1 (2) 21 28 0.5583050081 15.1923770236 PI B2 (3) 22 11 0.7121761632 19.3794585811 SG+ A1 (1) 23 12 0.8194633330 22.2989149878 SG+ A1 (1) 24 13 1.0548481143 28.7041133847 DE A1 (1) 25 32 1.0548481143 28.7041133847 DE A2 (4) 26 22 1.0609748095 28.8708306128 PI B1 (2) 27 29 1.0609748095 28.8708306128 PI B2 (3) 28 14 1.1059310499 30.0941622058 SG+ A1 (1) 29 15 1.4753779938 40.1474076197 SG+ A1 (1) 30 23 2.0271792615 55.1628074100 PI B1 (2) 31 30 2.0271792615 55.1628074100 PI B2 (3) 32 16 2.4172838647 65.7781809513 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0 seconds walltime passed in runit xvscf 0 GETMEM: Allocated 1144 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 6256 AO integrals were read. 7110 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 7722 AO integrals were read. 8892 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 12683 AO integrals were read. 14507 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 3746 AO integrals were read. 4508 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -7.6937939 1 17 0.0267007 2 2 -0.6450982 1 18 0.1066300 2 3 -0.3478798 1 19 0.2740398 2 4 0.0530959 1 20 0.4974995 2 5 0.0650044 1 21 0.5583050 2 6 0.1308004 1 22 1.0609748 2 7 0.2683789 1 23 2.0271793 2 8 0.2761205 1 24 0.0267007 3 9 0.3573342 1 25 0.1066300 3 10 0.4085981 1 26 0.2740398 3 11 0.7121762 1 27 0.4974995 3 12 0.8194633 1 28 0.5583050 3 13 1.0548481 1 29 1.0609748 3 14 1.1059310 1 30 2.0271793 3 15 1.4753780 1 31 0.2761205 4 16 2.4172839 1 32 1.0548481 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xvtran 0 GETMEM: Allocated 1144 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 23437 PPPH 9528 PPHH 1065 PHPH 768 PHHH 198 HHHH 21 TOTAL 35017 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -25.126309313444 a.u. E2(AA) = -0.002150115468 a.u. E2(AB) = -0.059648611354 a.u. E2(TOT) = -0.063948842290 a.u. Total MBPT(2) energy = -25.190258155734 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 11 11]-0.03509 [ 3 3 7 7]-0.02811 [ 3 3 18 18]-0.02413 [ 3 3 25 25]-0.02413 [ 3 3 24 24]-0.02359 [ 3 3 17 17]-0.02359 [ 3 3 25 24]-0.02303 [ 3 3 24 25]-0.02303 [ 3 3 18 17]-0.02303 [ 3 3 17 18]-0.02303 [ 2 2 18 18]-0.01938 [ 2 2 25 25]-0.01938 [ 2 2 25 24]-0.01736 [ 2 2 24 25]-0.01736 [ 2 2 18 17]-0.01736 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2439 symmetry allowed elements): 0.1794297348. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xintprc 0 GETMEM: Allocated 1144 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 11 11]-0.03509 [ 3 3 7 7]-0.02811 [ 3 3 18 18]-0.02413 [ 3 3 25 25]-0.02413 [ 3 3 24 24]-0.02359 [ 3 3 17 17]-0.02359 [ 3 3 25 24]-0.02303 [ 3 3 24 25]-0.02303 [ 3 3 18 17]-0.02303 [ 3 3 17 18]-0.02303 [ 2 2 18 18]-0.01938 [ 2 2 25 25]-0.01938 [ 2 2 25 24]-0.01736 [ 2 2 24 25]-0.01736 [ 2 2 18 17]-0.01736 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2439 symmetry allowed elements): 0.1794297348. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0021501 a.u. The AB contribution to the correlation energy is: -0.0596486 a.u. The total correlation energy is -0.063948842290 a.u. W(mnij) AB contribution = 0.0159675887 a.u. W(abef) AB contribution = 0.0214642157 a.u. W(mbej) AB contribution = -0.0560283945 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002575668 0.0062300006 3 7 T2 AA 0.0000132972-0.0012628900 3 2 26 25 T2 AB 0.0000262744-0.0124751165 3 3 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0024208 a.u. The AB contribution to the correlation energy is: -0.0756159 a.u. The total correlation energy is -0.080457482593 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.12475117E-01. Largest element of DIIS residual : -0.12475117E-01. W(mnij) AB contribution = 0.0275032337 a.u. W(abef) AB contribution = 0.0362797030 a.u. W(mbej) AB contribution = -0.0996064941 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001635109 0.0039845070 3 7 T2 AA 0.0000029004 0.0003178891 3 2 29 25 T2 AB 0.0000133903-0.0081898784 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0024031 a.u. The AB contribution to the correlation energy is: -0.0812622 a.u. The total correlation energy is -0.086068440621 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.81898784E-02. Largest element of DIIS residual : -0.53094494E-02. W(mnij) AB contribution = 0.0391980587 a.u. W(abef) AB contribution = 0.0504761202 a.u. W(mbej) AB contribution = -0.1450068644 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000597825 0.0015222909 3 7 T2 AA 0.0000033530 0.0003812902 3 2 26 25 T2 AB 0.0000041768-0.0032930820 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023335 a.u. The AB contribution to the correlation energy is: -0.0856255 a.u. The total correlation energy is -0.090292497675 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.32930820E-02. Largest element of DIIS residual : -0.13408691E-02. W(mnij) AB contribution = 0.0427361034 a.u. W(abef) AB contribution = 0.0543217456 a.u. W(mbej) AB contribution = -0.1587461375 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000153554 0.0002868253 3 6 T2 AA 0.0000007901-0.0000798835 3 2 22 18 T2 AB 0.0000011240-0.0010802364 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0022988 a.u. The AB contribution to the correlation energy is: -0.0865940 a.u. The total correlation energy is -0.091191649295 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.10802364E-02. Largest element of DIIS residual : -0.71617315E-03. W(mnij) AB contribution = 0.0433702922 a.u. W(abef) AB contribution = 0.0550313976 a.u. W(mbej) AB contribution = -0.1610880280 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000049290 0.0001264208 2 7 T2 AA 0.0000004858-0.0000497789 3 2 29 24 T2 AB 0.0000004737-0.0002743730 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023025 a.u. The AB contribution to the correlation energy is: -0.0866872 a.u. The total correlation energy is -0.091292196581 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.27437298E-03. Largest element of DIIS residual : -0.14061584E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 7 ] 0.01736 [ 2 7 ]-0.00926 [ 3 4 ]-0.00746 [ 3 12 ] 0.00648 [ 3 5 ] 0.00615 [ 3 10 ] 0.00608 [ 2 12 ]-0.00519 [ 3 14 ] 0.00505 [ 3 9 ] 0.00467 [ 2 15 ] 0.00395 [ 3 6 ] 0.00388 [ 2 11 ]-0.00301 [ 2 14 ]-0.00299 [ 2 4 ] 0.00250 [ 2 10 ]-0.00224 ----------------------------------------------------------------------------- Norm of T1AA vector ( 39 symmetry allowed elements): 0.0266258790. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 24 24]-0.06024 [ 3 3 17 17]-0.06024 [ 3 3 25 24]-0.05867 [ 3 3 24 25]-0.05867 [ 3 3 18 17]-0.05867 [ 3 3 17 18]-0.05867 [ 3 3 25 25]-0.05704 [ 3 3 18 18]-0.05704 [ 3 3 11 11]-0.04585 [ 3 3 7 7]-0.04017 [ 2 2 25 25]-0.02973 [ 2 2 18 18]-0.02973 [ 2 2 25 24]-0.02679 [ 2 2 24 25]-0.02679 [ 2 2 18 17]-0.02679 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2439 symmetry allowed elements): 0.3036833221. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0434233124 a.u. W(abef) AB contribution = 0.0550747341 a.u. W(mbej) AB contribution = -0.1612170536 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000022948-0.0000611150 3 7 T2 AA 0.0000002157-0.0000288353 3 2 26 25 T2 AB 0.0000001781-0.0000991193 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023084 a.u. The AB contribution to the correlation energy is: -0.0866613 a.u. The total correlation energy is -0.091278143199 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.99119290E-04. Largest element of DIIS residual : -0.67616114E-04. W(mnij) AB contribution = 0.0434520624 a.u. W(abef) AB contribution = 0.0550953768 a.u. W(mbej) AB contribution = -0.1612937469 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000012109-0.0000287728 3 7 T2 AA 0.0000000730-0.0000089425 3 2 19 18 T2 AB 0.0000000599-0.0000254322 3 2 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023107 a.u. The AB contribution to the correlation energy is: -0.0866559 a.u. The total correlation energy is -0.091277199833 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.28772835E-04. Largest element of DIIS residual : 0.19895210E-04. W(mnij) AB contribution = 0.0434753116 a.u. W(abef) AB contribution = 0.0551154173 a.u. W(mbej) AB contribution = -0.1613711898 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000005035 0.0000137287 3 4 T2 AA 0.0000000094-0.0000012938 3 2 18 17 T2 AB 0.0000000110-0.0000053931 3 3 4 4 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023111 a.u. The AB contribution to the correlation energy is: -0.0866585 a.u. The total correlation energy is -0.091280800165 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.13728703E-04. Largest element of DIIS residual : 0.11269903E-04. W(mnij) AB contribution = 0.0434762881 a.u. W(abef) AB contribution = 0.0551158239 a.u. W(mbej) AB contribution = -0.1613732359 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002191 0.0000061806 3 4 T2 AA 0.0000000047-0.0000005995 3 2 25 24 T2 AB 0.0000000036 0.0000017341 3 3 6 4 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866584 a.u. The total correlation energy is -0.091280760918 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.61805823E-05. Largest element of DIIS residual : 0.42360263E-05. W(mnij) AB contribution = 0.0434759765 a.u. W(abef) AB contribution = 0.0551151680 a.u. W(mbej) AB contribution = -0.1613713675 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000742 0.0000022658 3 4 T2 AA 0.0000000018 0.0000001854 3 2 7 4 T2 AB 0.0000000013 0.0000005332 3 3 9 4 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866581 a.u. The total correlation energy is -0.091280498090 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.22658021E-05. Largest element of DIIS residual : 0.86362105E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 7 ] 0.01724 [ 2 7 ]-0.00917 [ 3 4 ]-0.00741 [ 3 12 ] 0.00647 [ 3 5 ] 0.00613 [ 3 10 ] 0.00602 [ 2 12 ]-0.00517 [ 3 14 ] 0.00506 [ 3 9 ] 0.00469 [ 2 15 ] 0.00394 [ 3 6 ] 0.00390 [ 2 11 ]-0.00298 [ 2 14 ]-0.00297 [ 2 4 ] 0.00246 [ 2 10 ]-0.00221 ----------------------------------------------------------------------------- Norm of T1AA vector ( 39 symmetry allowed elements): 0.0264625249. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 24 24]-0.06058 [ 3 3 17 17]-0.06058 [ 3 3 25 24]-0.05893 [ 3 3 24 25]-0.05893 [ 3 3 18 17]-0.05893 [ 3 3 17 18]-0.05893 [ 3 3 25 25]-0.05724 [ 3 3 18 18]-0.05724 [ 3 3 11 11]-0.04587 [ 3 3 7 7]-0.04009 [ 2 2 18 18]-0.02966 [ 2 2 25 25]-0.02966 [ 2 2 25 24]-0.02669 [ 2 2 24 25]-0.02669 [ 2 2 18 17]-0.02669 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2439 symmetry allowed elements): 0.3038344378. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0434753322 a.u. W(abef) AB contribution = 0.0551142865 a.u. W(mbej) AB contribution = -0.1613686705 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000178 0.0000005616 3 4 T2 AA 0.0000000004 0.0000000672 3 2 7 4 T2 AB 0.0000000004 0.0000001415 3 3 18 17 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866579 a.u. The total correlation energy is -0.091280284950 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.56159185E-06. Largest element of DIIS residual : 0.29823883E-06. W(mnij) AB contribution = 0.0434751303 a.u. W(abef) AB contribution = 0.0551140169 a.u. W(mbej) AB contribution = -0.1613678297 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000047 0.0000001279 3 4 T2 AA 0.0000000002 0.0000000238 3 2 7 4 T2 AB 0.0000000001 0.0000001003 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866578 a.u. The total correlation energy is -0.091280220309 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.12791713E-06. Largest element of DIIS residual : 0.89818874E-07. W(mnij) AB contribution = 0.0434750490 a.u. W(abef) AB contribution = 0.0551139132 a.u. W(mbej) AB contribution = -0.1613674985 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000017 0.0000000360 3 4 T2 AA 0.0000000001-0.0000000086 3 2 26 25 T2 AB 0.0000000001-0.0000000295 3 3 4 4 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866578 a.u. The total correlation energy is -0.091280197593 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.36018707E-07. Largest element of DIIS residual : -0.26580059E-07. W(mnij) AB contribution = 0.0434750230 a.u. W(abef) AB contribution = 0.0551138804 a.u. W(mbej) AB contribution = -0.1613673895 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000118 3 7 T2 AA 0.0000000000-0.0000000039 3 2 26 24 T2 AB 0.0000000000 0.0000000108 3 3 7 7 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866578 a.u. The total correlation energy is -0.091280189951 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.11799227E-07. Largest element of DIIS residual : 0.10334199E-07. W(mnij) AB contribution = 0.0434750174 a.u. W(abef) AB contribution = 0.0551138735 a.u. W(mbej) AB contribution = -0.1613673648 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000045 3 7 T2 AA 0.0000000000-0.0000000011 3 2 26 24 T2 AB 0.0000000000-0.0000000044 3 2 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866578 a.u. The total correlation energy is -0.091280188137 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.45301481E-08. Largest element of DIIS residual : -0.37141060E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 7 ] 0.01724 [ 2 7 ]-0.00917 [ 3 4 ]-0.00741 [ 3 12 ] 0.00647 [ 3 5 ] 0.00613 [ 3 10 ] 0.00602 [ 2 12 ]-0.00517 [ 3 14 ] 0.00506 [ 3 9 ] 0.00469 [ 2 15 ] 0.00394 [ 3 6 ] 0.00390 [ 2 11 ]-0.00298 [ 2 14 ]-0.00297 [ 2 4 ] 0.00246 [ 2 10 ]-0.00221 ----------------------------------------------------------------------------- Norm of T1AA vector ( 39 symmetry allowed elements): 0.0264616166. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 24 24]-0.06058 [ 3 3 17 17]-0.06058 [ 3 3 25 24]-0.05893 [ 3 3 24 25]-0.05893 [ 3 3 18 17]-0.05893 [ 3 3 17 18]-0.05893 [ 3 3 25 25]-0.05724 [ 3 3 18 18]-0.05724 [ 3 3 11 11]-0.04587 [ 3 3 7 7]-0.04009 [ 2 2 25 25]-0.02966 [ 2 2 18 18]-0.02966 [ 2 2 25 24]-0.02669 [ 2 2 24 25]-0.02669 [ 2 2 18 17]-0.02669 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2439 symmetry allowed elements): 0.3038332745. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0434750169 a.u. W(abef) AB contribution = 0.0551138727 a.u. W(mbej) AB contribution = -0.1613673620 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000021 3 7 T2 AA 0.0000000000-0.0000000004 3 2 22 17 T2 AB 0.0000000000-0.0000000027 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866578 a.u. The total correlation energy is -0.091280187780 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.26953172E-08. Largest element of DIIS residual : -0.26701787E-08. W(mnij) AB contribution = 0.0434750175 a.u. W(abef) AB contribution = 0.0551138732 a.u. W(mbej) AB contribution = -0.1613673636 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000012 3 4 T2 AA 0.0000000000-0.0000000001 3 2 29 24 T2 AB 0.0000000000-0.0000000013 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866578 a.u. The total correlation energy is -0.091280187731 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.12989464E-08. Largest element of DIIS residual : -0.88597290E-09. W(mnij) AB contribution = 0.0434750180 a.u. W(abef) AB contribution = 0.0551138735 a.u. W(mbej) AB contribution = -0.1613673651 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 3 4 T2 AA 0.0000000000 0.0000000001 3 2 7 4 T2 AB 0.0000000000-0.0000000006 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866578 a.u. The total correlation energy is -0.091280187729 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.60857103E-09. Largest element of DIIS residual : -0.40721567E-09. W(mnij) AB contribution = 0.0434750182 a.u. W(abef) AB contribution = 0.0551138737 a.u. W(mbej) AB contribution = -0.1613673658 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 5 T2 AA 0.0000000000 0.0000000000 3 2 7 4 T2 AB 0.0000000000-0.0000000002 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866578 a.u. The total correlation energy is -0.091280187749 a.u. Convergence information after 19 iterations: Largest element of residual vector : -0.16616804E-09. Largest element of DIIS residual : 0.15506364E-09. W(mnij) AB contribution = 0.0434750183 a.u. W(abef) AB contribution = 0.0551138738 a.u. W(mbej) AB contribution = -0.1613673662 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 3 5 T2 AA 0.0000000000 0.0000000000 3 2 18 17 T2 AB 0.0000000000-0.0000000001 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866578 a.u. The total correlation energy is -0.091280187765 a.u. Convergence information after 20 iterations: Largest element of residual vector : -0.70145001E-10. Largest element of DIIS residual : 0.43528910E-10. Amplitude equations converged in 20iterations. The AA contribution to the correlation energy is: -0.0023112 a.u. The AB contribution to the correlation energy is: -0.0866578 a.u. The total correlation energy is -0.091280187770 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.063948842290 -25.190258155734 DIIS 1 -0.080457482593 -25.206766796037 DIIS 2 -0.086068440621 -25.212377754064 DIIS 3 -0.090292497675 -25.216601811119 DIIS 4 -0.091191649295 -25.217500962738 DIIS 5 -0.091292196581 -25.217601510024 DIIS 6 -0.091278143199 -25.217587456642 DIIS 7 -0.091277199833 -25.217586513277 DIIS 8 -0.091280800165 -25.217590113608 DIIS 9 -0.091280760918 -25.217590074362 DIIS 10 -0.091280498090 -25.217589811534 DIIS 11 -0.091280284950 -25.217589598393 DIIS 12 -0.091280220309 -25.217589533753 DIIS 13 -0.091280197593 -25.217589511036 DIIS 14 -0.091280189951 -25.217589503395 DIIS 15 -0.091280188137 -25.217589501581 DIIS 16 -0.091280187780 -25.217589501224 DIIS 17 -0.091280187731 -25.217589501175 DIIS 18 -0.091280187729 -25.217589501173 DIIS 19 -0.091280187749 -25.217589501193 DIIS 20 -0.091280187770 -25.217589501214 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xvcc 0 GETMEM: Allocated 1144 MB of memory in. The Lambda equations are solved for CCSD. Initial lambda amplitudes: Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 7 ] 0.01724 [ 2 7 ]-0.00917 [ 3 4 ]-0.00741 [ 3 12 ] 0.00647 [ 3 5 ] 0.00613 [ 3 10 ] 0.00602 [ 2 12 ]-0.00517 [ 3 14 ] 0.00506 [ 3 9 ] 0.00469 [ 2 15 ] 0.00394 [ 3 6 ] 0.00390 [ 2 11 ]-0.00298 [ 2 14 ]-0.00297 [ 2 4 ] 0.00246 [ 2 10 ]-0.00221 ----------------------------------------------------------------------------- Norm of L1AA vector ( 39 symmetry allowed elements): 0.0264616110. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 24 24]-0.06058 [ 3 3 17 17]-0.06058 [ 3 3 25 24]-0.05893 [ 3 3 24 25]-0.05893 [ 3 3 18 17]-0.05893 [ 3 3 17 18]-0.05893 [ 3 3 25 25]-0.05724 [ 3 3 18 18]-0.05724 [ 3 3 11 11]-0.04587 [ 3 3 7 7]-0.04009 [ 2 2 25 25]-0.02966 [ 2 2 18 18]-0.02966 [ 2 2 25 24]-0.02669 [ 2 2 24 25]-0.02669 [ 2 2 18 17]-0.02669 ----------------------------------------------------------------------------- Norm of L2AB vector ( 2439 symmetry allowed elements): 0.3038332794. ----------------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0023117 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0866911 a.u. The total Lambda pseudoenergy is -0.091314445750 a.u. The AA contribution to the Lambda pseudoenergy is: -0.0023117 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0866911 a.u. The total Lambda pseudoenergy is -0.091314445750 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000807104-0.0014950384 2 9 L2 AA 0.0000082567 0.0007329779 3 2 29 25 L2 AB 0.0000050719 0.0026795276 3 3 11 11 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0021193 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0832787 a.u. The total Lambda pseudoenergy is -0.087517285300 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.26795276E-02. Largest element of DIIS residual : 0.26795276E-02. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000323294 0.0007141406 2 7 L2 AA 0.0000012195 0.0001057074 3 2 26 25 L2 AB 0.0000017206 0.0008869577 3 3 25 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020942 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0824602 a.u. The total Lambda pseudoenergy is -0.086648699849 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.88695769E-03. Largest element of DIIS residual : -0.68451714E-03. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000131594-0.0003142650 3 7 L2 AA 0.0000005219-0.0000590137 3 2 22 18 L2 AB 0.0000007653 0.0005111443 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020912 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0820894 a.u. The total Lambda pseudoenergy is -0.086271903703 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.51114429E-03. Largest element of DIIS residual : 0.38947246E-03. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000035912-0.0000733094 3 7 L2 AA 0.0000002785-0.0000289830 3 2 26 25 L2 AB 0.0000002754 0.0002316266 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020966 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0819059 a.u. The total Lambda pseudoenergy is -0.086099148420 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.23162657E-03. Largest element of DIIS residual : 0.10320126E-03. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000017086-0.0000347092 2 7 L2 AA 0.0000000717-0.0000075613 3 2 28 24 L2 AB 0.0000000888 0.0000748874 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020996 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818665 a.u. The total Lambda pseudoenergy is -0.086065695030 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.74887376E-04. Largest element of DIIS residual : 0.44435973E-04. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 7 ] 0.01565 [ 3 4 ]-0.00791 [ 2 7 ]-0.00678 [ 3 12 ] 0.00619 [ 3 10 ] 0.00601 [ 3 5 ] 0.00507 [ 2 15 ] 0.00451 [ 3 6 ] 0.00415 [ 2 12 ]-0.00405 [ 3 14 ] 0.00375 [ 2 9 ]-0.00340 [ 2 14 ]-0.00314 [ 3 9 ] 0.00248 [ 2 11 ]-0.00217 [ 2 5 ]-0.00202 ----------------------------------------------------------------------------- Norm of L1AA vector ( 39 symmetry allowed elements): 0.0238703391. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 24 24]-0.05628 [ 3 3 17 17]-0.05628 [ 3 3 25 24]-0.05475 [ 3 3 24 25]-0.05475 [ 3 3 18 17]-0.05475 [ 3 3 17 18]-0.05475 [ 3 3 25 25]-0.05319 [ 3 3 18 18]-0.05319 [ 3 3 11 11]-0.04255 [ 3 3 7 7]-0.03729 [ 2 2 25 25]-0.02801 [ 2 2 18 18]-0.02801 [ 2 2 25 24]-0.02523 [ 2 2 24 25]-0.02523 [ 2 2 18 17]-0.02523 ----------------------------------------------------------------------------- Norm of L2AB vector ( 2439 symmetry allowed elements): 0.2842533715. ----------------------------------------------------------------------------- After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000005382 0.0000114824 3 4 L2 AA 0.0000000406 0.0000040851 3 2 22 17 L2 AB 0.0000000363 0.0000259954 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020995 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818655 a.u. The total Lambda pseudoenergy is -0.086064628653 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.25995429E-04. Largest element of DIIS residual : 0.16156078E-04. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000002244 0.0000062226 3 7 L2 AA 0.0000000218 0.0000028998 3 2 19 18 L2 AB 0.0000000139 0.0000065850 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020992 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818658 a.u. The total Lambda pseudoenergy is -0.086064216666 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.65849890E-05. Largest element of DIIS residual : -0.44471195E-05. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000001227-0.0000024146 3 4 L2 AA 0.0000000065 0.0000009506 3 2 26 25 L2 AB 0.0000000036 0.0000016474 2 3 24 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818660 a.u. The total Lambda pseudoenergy is -0.086064059868 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.24145510E-05. Largest element of DIIS residual : 0.20872442E-05. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000521-0.0000013103 3 4 L2 AA 0.0000000015 0.0000001622 3 2 26 24 L2 AB 0.0000000010 0.0000005623 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818662 a.u. The total Lambda pseudoenergy is -0.086064164619 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.13103291E-05. Largest element of DIIS residual : -0.76289091E-06. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000186-0.0000005149 3 4 L2 AA 0.0000000005 0.0000000631 3 2 25 24 L2 AB 0.0000000004 0.0000002539 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818662 a.u. The total Lambda pseudoenergy is -0.086064170357 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.51490295E-06. Largest element of DIIS residual : -0.24850247E-06. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 7 ] 0.01566 [ 3 4 ]-0.00788 [ 2 7 ]-0.00680 [ 3 12 ] 0.00619 [ 3 10 ] 0.00602 [ 3 5 ] 0.00507 [ 2 15 ] 0.00451 [ 3 6 ] 0.00413 [ 2 12 ]-0.00405 [ 3 14 ] 0.00375 [ 2 9 ]-0.00340 [ 2 14 ]-0.00315 [ 3 9 ] 0.00248 [ 2 11 ]-0.00217 [ 2 5 ]-0.00202 ----------------------------------------------------------------------------- Norm of L1AA vector ( 39 symmetry allowed elements): 0.0238740349. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 24 24]-0.05620 [ 3 3 17 17]-0.05620 [ 3 3 25 24]-0.05469 [ 3 3 24 25]-0.05469 [ 3 3 18 17]-0.05469 [ 3 3 17 18]-0.05469 [ 3 3 25 25]-0.05314 [ 3 3 18 18]-0.05314 [ 3 3 11 11]-0.04255 [ 3 3 7 7]-0.03731 [ 2 2 25 25]-0.02803 [ 2 2 18 18]-0.02803 [ 2 2 25 24]-0.02525 [ 2 2 24 25]-0.02525 [ 2 2 18 17]-0.02525 ----------------------------------------------------------------------------- Norm of L2AB vector ( 2439 symmetry allowed elements): 0.2842075076. ----------------------------------------------------------------------------- After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000052-0.0000001509 3 4 L2 AA 0.0000000002-0.0000000273 3 2 19 18 L2 AB 0.0000000002 0.0000001576 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818662 a.u. The total Lambda pseudoenergy is -0.086064131133 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.15756386E-06. Largest element of DIIS residual : 0.12178799E-06. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000014-0.0000000325 3 7 L2 AA 0.0000000001-0.0000000101 3 2 19 17 L2 AB 0.0000000001 0.0000000867 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818662 a.u. The total Lambda pseudoenergy is -0.086064099459 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.86715159E-07. Largest element of DIIS residual : 0.60017468E-07. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000010 0.0000000254 3 4 L2 AA 0.0000000000-0.0000000043 3 2 18 17 L2 AB 0.0000000000 0.0000000424 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818662 a.u. The total Lambda pseudoenergy is -0.086064086563 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.42387090E-07. Largest element of DIIS residual : 0.24037294E-07. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000004 0.0000000104 3 4 L2 AA 0.0000000000 0.0000000021 3 2 19 17 L2 AB 0.0000000000 0.0000000177 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818661 a.u. The total Lambda pseudoenergy is -0.086064082711 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.17692869E-07. Largest element of DIIS residual : 0.76123721E-08. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001 0.0000000032 3 7 L2 AA 0.0000000000 0.0000000017 3 2 26 25 L2 AB 0.0000000000 0.0000000049 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818661 a.u. The total Lambda pseudoenergy is -0.086064081314 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.48775489E-08. Largest element of DIIS residual : -0.34951406E-08. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 7 ] 0.01566 [ 3 4 ]-0.00788 [ 2 7 ]-0.00680 [ 3 12 ] 0.00619 [ 3 10 ] 0.00602 [ 3 5 ] 0.00507 [ 2 15 ] 0.00451 [ 3 6 ] 0.00413 [ 2 12 ]-0.00405 [ 3 14 ] 0.00375 [ 2 9 ]-0.00340 [ 2 14 ]-0.00315 [ 3 9 ] 0.00248 [ 2 11 ]-0.00217 [ 2 5 ]-0.00202 ----------------------------------------------------------------------------- Norm of L1AA vector ( 39 symmetry allowed elements): 0.0238739608. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 24 24]-0.05620 [ 3 3 17 17]-0.05620 [ 3 3 25 24]-0.05469 [ 3 3 24 25]-0.05469 [ 3 3 18 17]-0.05469 [ 3 3 17 18]-0.05469 [ 3 3 25 25]-0.05314 [ 3 3 18 18]-0.05314 [ 3 3 11 11]-0.04255 [ 3 3 7 7]-0.03731 [ 2 2 18 18]-0.02803 [ 2 2 25 25]-0.02803 [ 2 2 25 24]-0.02525 [ 2 2 24 25]-0.02525 [ 2 2 18 17]-0.02525 ----------------------------------------------------------------------------- Norm of L2AB vector ( 2439 symmetry allowed elements): 0.2842065771. ----------------------------------------------------------------------------- After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000021 3 4 L2 AA 0.0000000000 0.0000000007 3 2 26 24 L2 AB 0.0000000000 0.0000000018 3 2 17 17 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818661 a.u. The total Lambda pseudoenergy is -0.086064081191 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.21237472E-08. Largest element of DIIS residual : -0.25092223E-08. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000018 3 4 L2 AA 0.0000000000 0.0000000002 3 2 18 17 L2 AB 0.0000000000 0.0000000005 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818661 a.u. The total Lambda pseudoenergy is -0.086064081423 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.18114790E-08. Largest element of DIIS residual : -0.15739490E-08. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000-0.0000000010 3 4 L2 AA 0.0000000000-0.0000000001 3 2 7 4 L2 AB 0.0000000000 0.0000000003 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818661 a.u. The total Lambda pseudoenergy is -0.086064081526 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.96633007E-09. Largest element of DIIS residual : -0.53256016E-09. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000-0.0000000003 3 4 L2 AA 0.0000000000 0.0000000000 3 2 19 17 L2 AB 0.0000000000 0.0000000002 3 3 24 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818661 a.u. The total Lambda pseudoenergy is -0.086064081519 a.u. Convergence information after 19 iterations: Largest element of residual vector : -0.31509407E-09. Largest element of DIIS residual : 0.15378085E-09. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000000 3 5 L2 AA 0.0000000000 0.0000000000 3 2 29 24 L2 AB 0.0000000000 0.0000000001 3 3 17 17 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818661 a.u. The total Lambda pseudoenergy is -0.086064081487 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.10354672E-09. Largest element of DIIS residual : 0.73222706E-10. Amplitude equations converged in 20 iterations. The AA contribution to the Lambda pseudoenergy is: -0.0020990 a.u. The AB contribution to the Lambda pseudoenergy is: -0.0818661 a.u. The total Lambda pseudoenergy is -0.086064081479 a.u. Full Fbar is constructed for CCSD second derivatives s1 after singles, spin case 1 : 0.998755708737168 The AA contribution to the Lambda pseudoenergy is: 0.0000000 a.u. = 0.910140495445. A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xlambda 0 GETMEM: Allocated 1144 MB of memory in. CCSD density and intermediates are calculated. The iterative expansion of D(ai) converged after 11 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99988 1.95825 1.86468 0.06075 0.06075 0.02274 0.00845 0.00669 0.00669 0.00596 0.00194 0.00082 0.00082 0.00060 0.00014 0.00014 0.00012 0.00012 0.00012 0.00009 0.00008 0.00008 0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Trace of density matrix : 6.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0 seconds walltime passed in runit xdens 0 GETMEM: Allocated 1144 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. 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: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 2 -------------------- Nuclear charge: 5 Number of symmetry independent atoms: 1 Highest orbital type: d 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 H #1 x 0 3 0 0 H #1 y 0 0 5 0 H #1 z 1 0 0 0 B #2 x 0 4 0 0 B #2 y 0 0 6 0 B #2 z 2 0 0 0 Cartesian Coordinates --------------------- Total number of coordinates: 6 1 H #1 x 0.0000000000 2 y 0.0000000000 3 z 2.1650787220 4 B #2 x 0.0000000000 5 y 0.0000000000 6 z -0.1981978390 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry 1 1 H #1 z 3 2 B #2 z 6 Symmetry 2 3 H #1 x 1 4 B #2 x 4 Symmetry 3 5 H #1 y 2 6 B #2 y 5 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 18 7 7 2 Symmetry 1 1 H #1 s 1 2 H #1 s 2 3 H #1 s 3 4 H #1 z 8 5 H #1 z 9 6 B #2 s 10 7 B #2 s 11 8 B #2 s 12 9 B #2 s 13 10 B #2 z 20 11 B #2 z 21 12 B #2 z 22 13 B #2 xx 23 14 B #2 xx 24 15 B #2 yy 29 16 B #2 yy 30 17 B #2 zz 33 18 B #2 zz 34 Symmetry 2 19 H #1 x 4 20 H #1 x 5 21 B #2 x 14 22 B #2 x 15 23 B #2 x 16 24 B #2 xz 27 25 B #2 xz 28 Symmetry 3 26 H #1 y 6 27 H #1 y 7 28 B #2 y 17 29 B #2 y 18 30 B #2 y 19 31 B #2 yz 31 32 B #2 yz 32 Symmetry 4 33 B #2 xy 25 34 B #2 xy 26 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 0.01 seconds. Evaluation of 2el integral derivatives Evaluation of 2e integral derivatives required 0.08 seconds. cpu in psphcrt 0.000000000000000E+000 cpu in intexp 0.000000000000000E+000 cpu in dfock 4.000000469386578E-002 cpu in drsym2 9.999997913837433E-003 cpu in dplunk 0.000000000000000E+000 @CHECKOUT-I, Total execution time : 0.0900 seconds. 0 seconds walltime passed in runit xvdint 0 GETMEM: Allocated 1144 MB of memory in. Coupled-perturbed HF (CPHF) equations are solved for RHF-CC/MBPT hessian and dipole derivatives. efields on 3 efields on 3 efields on 3 There are 2 perturbations within irrep 1. CPHF converged after 11 iterations. Calculation of total derivative of f 2 There are 2 perturbations within irrep 2. CPHF converged after 12 iterations. Calculation of total derivative of f 2 There are 2 perturbations within irrep 3. CPHF converged after 12 iterations. Calculation of total derivative of f 2 SCF static dipole polarizability -------------------------------- Ex Ey Ez Ex 0.000000 0.000000 0.000000 Ey 0.000000 0.000000 0.000000 Ez 0.000000 0.000000 0.000000 SCF static dipole hyperpolarizability ------------------------------------- Ex Ey Ez xx 0.000000 0.000000 0.000000 xy 0.000000 0.000000 0.000000 xz 0.000000 0.000000 0.000000 yy 0.000000 0.000000 0.000000 yz 0.000000 0.000000 0.000000 zz 0.000000 0.000000 0.000000 @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xcphf 0 GETMEM: Allocated 1144 MB of memory in. Unrelaxed derivatives are calculated Ex is a perturbation of irrep 2. Ey is a perturbation of irrep 3. Ez is a perturbation of irrep 1. 1 1 First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 1) Resorts of perturbed amplitudes and integrals required 0.0 seconds. rohf 1 F add df/dx Construction of required 0.0 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 : 0.60586725E+00. Largest element of DIIS residual : 0.60586725E+00. Convergence information after 2 iterations: Largest element of residual vector : 0.29896424E+00. Largest element of DIIS residual : -0.60073501E-01. Convergence information after 3 iterations: Largest element of residual vector : -0.30872343E-01. Largest element of DIIS residual : 0.22649608E-01. Convergence information after 4 iterations: Largest element of residual vector : -0.12107186E-01. Largest element of DIIS residual : -0.73305690E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.54117643E-02. Largest element of DIIS residual : -0.26651151E-02. Convergence information after 6 iterations: Largest element of residual vector : -0.19350791E-02. Largest element of DIIS residual : 0.11970254E-02. Convergence information after 7 iterations: Largest element of residual vector : -0.63936914E-03. Largest element of DIIS residual : 0.21996835E-03. Convergence information after 8 iterations: Largest element of residual vector : 0.13711192E-03. Largest element of DIIS residual : 0.14495367E-03. Convergence information after 9 iterations: Largest element of residual vector : 0.53968209E-04. Largest element of DIIS residual : -0.33173028E-04. Convergence information after 10 iterations: Largest element of residual vector : -0.23680565E-04. Largest element of DIIS residual : 0.13183785E-04. Convergence information after 11 iterations: Largest element of residual vector : -0.10335156E-04. Largest element of DIIS residual : -0.50994431E-05. Convergence information after 12 iterations: Largest element of residual vector : -0.32566397E-05. Largest element of DIIS residual : -0.20179019E-05. Convergence information after 13 iterations: Largest element of residual vector : -0.15063649E-05. Largest element of DIIS residual : -0.11836669E-05. Convergence information after 14 iterations: Largest element of residual vector : -0.82828048E-06. Largest element of DIIS residual : -0.42139685E-06. Convergence information after 15 iterations: Largest element of residual vector : -0.32350103E-06. Largest element of DIIS residual : 0.12065911E-06. Convergence information after 16 iterations: Largest element of residual vector : -0.77741013E-07. Largest element of DIIS residual : -0.32540920E-07. Convergence information after 17 iterations: Largest element of residual vector : -0.19221340E-07. Largest element of DIIS residual : 0.16800479E-07. Convergence information after 18 iterations: Largest element of residual vector : 0.86917224E-08. Largest element of DIIS residual : -0.12556127E-07. Convergence information after 19 iterations: Largest element of residual vector : -0.74953945E-08. Largest element of DIIS residual : -0.61931016E-08. Convergence information after 20 iterations: Largest element of residual vector : -0.37309276E-08. Largest element of DIIS residual : -0.15070763E-08. Convergence information after 21 iterations: Largest element of residual vector : -0.10741008E-08. Largest element of DIIS residual : -0.92734053E-09. Convergence information after 22 iterations: Largest element of residual vector : -0.63506628E-09. Largest element of DIIS residual : -0.42916656E-09. Convergence information after 23 iterations: Largest element of residual vector : -0.33186520E-09. Largest element of DIIS residual : 0.15979355E-09. Convergence information after 24 iterations: Largest element of residual vector : -0.11960583E-09. Largest element of DIIS residual : -0.49724070E-10. Perturbed amplitude equations converged in 24 iterations. Dominant contributions to perturbed wavefunction: 3 0 7 0 3.0576600617 AA 3 0 4 0 -2.2422381898 AA 3 0 5 0 1.0321642547 AA 3 0 10 0 0.8102925954 AA 2 0 7 0 0.6054610668 AA 2 0 9 0 -0.5294926662 AA 2 0 4 0 -0.4830536100 AA 3 0 12 0 0.4047869373 AA 3 3 25 25 -0.3907410627 ABAB 3 3 18 18 -0.3907410627 ABAB 3 3 25 24 -0.3444879656 ABAB 3 3 24 25 -0.3444879656 ABAB 3 3 18 17 -0.3444879656 ABAB 3 3 17 18 -0.3444879656 ABAB 3 3 24 24 -0.2901938376 ABAB 3 3 17 17 -0.2901938376 ABAB 3 3 7 7 -0.2783135097 ABAB 3 3 11 7 -0.2760955478 ABAB 3 3 7 11 -0.2760955478 ABAB 3 3 9 7 0.2680663610 ABAB grad +df*t1 -0.147864321231667 Total CCSD gradient is -0.147864321231667. norm of converged amps 1.79292522650474 Perturbed quantities written to file DT001001001E 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 : 0.54063926E+00. Largest element of DIIS residual : 0.54063926E+00. Convergence information after 2 iterations: Largest element of residual vector : 0.26667186E+00. Largest element of DIIS residual : -0.55782920E-01. Convergence information after 3 iterations: Largest element of residual vector : -0.28998198E-01. Largest element of DIIS residual : 0.20558262E-01. Convergence information after 4 iterations: Largest element of residual vector : -0.10449059E-01. Largest element of DIIS residual : -0.63334567E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.47112264E-02. Largest element of DIIS residual : -0.24269320E-02. Convergence information after 6 iterations: Largest element of residual vector : -0.17600807E-02. Largest element of DIIS residual : 0.10634524E-02. Convergence information after 7 iterations: Largest element of residual vector : -0.59639929E-03. Largest element of DIIS residual : 0.21203432E-03. Convergence information after 8 iterations: Largest element of residual vector : 0.13240894E-03. Largest element of DIIS residual : -0.12916187E-03. Convergence information after 9 iterations: Largest element of residual vector : 0.49357550E-04. Largest element of DIIS residual : -0.30880790E-04. Convergence information after 10 iterations: Largest element of residual vector : -0.21874196E-04. Largest element of DIIS residual : 0.12785854E-04. Convergence information after 11 iterations: Largest element of residual vector : -0.98105576E-05. Largest element of DIIS residual : -0.52325798E-05. Convergence information after 12 iterations: Largest element of residual vector : -0.33234809E-05. Largest element of DIIS residual : -0.18239370E-05. Convergence information after 13 iterations: Largest element of residual vector : -0.13817271E-05. Largest element of DIIS residual : -0.10833885E-05. Convergence information after 14 iterations: Largest element of residual vector : -0.76142831E-06. Largest element of DIIS residual : -0.40778509E-06. Convergence information after 15 iterations: Largest element of residual vector : -0.30820251E-06. Largest element of DIIS residual : 0.12191627E-06. Convergence information after 16 iterations: Largest element of residual vector : -0.74645823E-07. Largest element of DIIS residual : -0.33330706E-07. Convergence information after 17 iterations: Largest element of residual vector : -0.18689358E-07. Largest element of DIIS residual : 0.17853810E-07. Convergence information after 18 iterations: Largest element of residual vector : 0.93355132E-08. Largest element of DIIS residual : -0.13096562E-07. Convergence information after 19 iterations: Largest element of residual vector : -0.77621238E-08. Largest element of DIIS residual : -0.62758224E-08. Convergence information after 20 iterations: Largest element of residual vector : -0.38242640E-08. Largest element of DIIS residual : -0.14788653E-08. Convergence information after 21 iterations: Largest element of residual vector : -0.11367769E-08. Largest element of DIIS residual : -0.94821680E-09. Convergence information after 22 iterations: Largest element of residual vector : -0.65454997E-09. Largest element of DIIS residual : -0.44906177E-09. Convergence information after 23 iterations: Largest element of residual vector : -0.34372391E-09. Largest element of DIIS residual : 0.16037546E-09. Convergence information after 24 iterations: Largest element of residual vector : -0.12343351E-09. Largest element of DIIS residual : -0.52401933E-10. Perturbed Lambda equations converged in 24 iterations. Dominant contributions to perturbed wavefunction: 3 0 7 0 2.7107038203 AA 3 0 4 0 -2.1098781896 AA 3 0 5 0 0.9667732982 AA 3 0 10 0 0.7253227012 AA 2 0 7 0 0.5887552773 AA 2 0 9 0 -0.5511615887 AA 2 0 4 0 -0.5200452985 AA 3 0 12 0 0.3371238544 AA 3 3 25 25 -0.3205042867 ABAB 3 3 18 18 -0.3205042867 ABAB 3 3 25 24 -0.2753825463 ABAB 3 3 24 25 -0.2753825463 ABAB 3 3 18 17 -0.2753825463 ABAB 3 3 17 18 -0.2753825463 ABAB 3 3 9 7 0.2643565586 ABAB 3 3 7 9 0.2643565586 ABAB 3 3 11 7 -0.2425036658 ABAB 3 3 7 11 -0.2425036658 ABAB 3 0 9 0 0.2326734909 AA 3 3 24 24 -0.2224643405 ABAB Total CCSD gradient is -0.046649285924967. Perturbed quantities written to file DL001001001E 1 2 First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 1) Resorts of perturbed amplitudes and integrals required 0.0 seconds. rohf 1 F add df/dx Construction of required 0.0 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 : -0.62551615E+00. Largest element of DIIS residual : -0.62551615E+00. Convergence information after 2 iterations: Largest element of residual vector : -0.41510132E+00. Largest element of DIIS residual : -0.17737742E+00. Convergence information after 3 iterations: Largest element of residual vector : -0.15596922E+00. Largest element of DIIS residual : -0.76643479E-01. Convergence information after 4 iterations: Largest element of residual vector : -0.49822870E-01. Largest element of DIIS residual : 0.15482621E-01. Convergence information after 5 iterations: Largest element of residual vector : -0.10758119E-01. Largest element of DIIS residual : 0.44908462E-02. Convergence information after 6 iterations: Largest element of residual vector : -0.27498103E-02. Largest element of DIIS residual : 0.18371657E-02. Convergence information after 7 iterations: Largest element of residual vector : 0.80430852E-03. Largest element of DIIS residual : 0.44042446E-03. Convergence information after 8 iterations: Largest element of residual vector : -0.24797829E-03. Largest element of DIIS residual : -0.12670122E-03. Convergence information after 9 iterations: Largest element of residual vector : -0.75677275E-04. Largest element of DIIS residual : -0.80465320E-04. Convergence information after 10 iterations: Largest element of residual vector : -0.80389621E-04. Largest element of DIIS residual : -0.89223200E-04. Convergence information after 11 iterations: Largest element of residual vector : -0.65108746E-04. Largest element of DIIS residual : -0.32666411E-04. Convergence information after 12 iterations: Largest element of residual vector : -0.22443389E-04. Largest element of DIIS residual : -0.12238245E-04. Convergence information after 13 iterations: Largest element of residual vector : -0.92441201E-05. Largest element of DIIS residual : -0.47349293E-05. Convergence information after 14 iterations: Largest element of residual vector : -0.35702371E-05. Largest element of DIIS residual : 0.16842542E-05. Convergence information after 15 iterations: Largest element of residual vector : 0.88073226E-06. Largest element of DIIS residual : -0.54109488E-06. Convergence information after 16 iterations: Largest element of residual vector : -0.36077121E-06. Largest element of DIIS residual : -0.32145715E-06. Convergence information after 17 iterations: Largest element of residual vector : -0.19816250E-06. Largest element of DIIS residual : -0.15237878E-06. Convergence information after 18 iterations: Largest element of residual vector : -0.91621610E-07. Largest element of DIIS residual : -0.10674326E-06. Convergence information after 19 iterations: Largest element of residual vector : -0.80368168E-07. Largest element of DIIS residual : -0.48717933E-07. Convergence information after 20 iterations: Largest element of residual vector : -0.43428404E-07. Largest element of DIIS residual : -0.28961257E-07. Convergence information after 21 iterations: Largest element of residual vector : -0.24752566E-07. Largest element of DIIS residual : -0.14122918E-07. Convergence information after 22 iterations: Largest element of residual vector : -0.11169762E-07. Largest element of DIIS residual : -0.41104850E-08. Convergence information after 23 iterations: Largest element of residual vector : -0.35622443E-08. Largest element of DIIS residual : -0.20079920E-08. Convergence information after 24 iterations: Largest element of residual vector : -0.11947271E-08. Largest element of DIIS residual : -0.97997391E-09. Convergence information after 25 iterations: Largest element of residual vector : -0.65443040E-09. Largest element of DIIS residual : -0.43635255E-09. Convergence information after 26 iterations: Largest element of residual vector : -0.30302147E-09. Largest element of DIIS residual : -0.18431226E-09. Convergence information after 27 iterations: Largest element of residual vector : -0.16729018E-09. Largest element of DIIS residual : -0.16875527E-09. Convergence information after 28 iterations: Largest element of residual vector : -0.13917667E-09. Largest element of DIIS residual : -0.11436506E-09. Convergence information after 29 iterations: Largest element of residual vector : -0.93519859E-10. Largest element of DIIS residual : -0.72450538E-10. Perturbed amplitude equations converged in 29 iterations. Dominant contributions to perturbed wavefunction: 3 0 17 0 -3.6640395116 AA 3 0 18 0 -1.9957633236 AA 3 0 19 0 1.6192142216 AA 2 0 17 0 1.2273750174 AA 2 0 18 0 0.8078838107 AA 3 0 20 0 -0.4379925367 AA 3 3 17 11 0.3806394710 ABAB 3 3 11 17 0.3806394710 ABAB 3 3 17 6 -0.3315674301 ABAB 3 3 6 17 -0.3315674301 ABAB 3 3 17 7 0.3175815711 ABAB 3 3 7 17 0.3175815711 ABAB 2 0 19 0 0.3117344444 AA 3 3 31 24 0.2416771414 ABAB 3 3 24 31 0.2416771414 ABAB 3 3 17 8 0.2416771414 ABAB 3 3 8 17 0.2416771414 ABAB 3 3 31 25 0.2398774110 ABAB 3 3 25 31 0.2398774110 ABAB 3 3 18 8 0.2398774110 ABAB norm of converged amps 1.70194348087535 Perturbed quantities written to file DT001002001E 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 : -0.50619267E+00. Largest element of DIIS residual : -0.50619267E+00. Convergence information after 2 iterations: Largest element of residual vector : -0.33641725E+00. Largest element of DIIS residual : -0.14777063E+00. Convergence information after 3 iterations: Largest element of residual vector : -0.12693231E+00. Largest element of DIIS residual : -0.63644010E-01. Convergence information after 4 iterations: Largest element of residual vector : -0.42967365E-01. Largest element of DIIS residual : 0.13579256E-01. Convergence information after 5 iterations: Largest element of residual vector : -0.10468320E-01. Largest element of DIIS residual : 0.38786037E-02. Convergence information after 6 iterations: Largest element of residual vector : -0.24036546E-02. Largest element of DIIS residual : 0.16995299E-02. Convergence information after 7 iterations: Largest element of residual vector : 0.72337701E-03. Largest element of DIIS residual : -0.37192398E-03. Convergence information after 8 iterations: Largest element of residual vector : -0.20296669E-03. Largest element of DIIS residual : -0.13275351E-03. Convergence information after 9 iterations: Largest element of residual vector : -0.72778060E-04. Largest element of DIIS residual : -0.77704391E-04. Convergence information after 10 iterations: Largest element of residual vector : -0.71857592E-04. Largest element of DIIS residual : -0.74991235E-04. Convergence information after 11 iterations: Largest element of residual vector : -0.56761879E-04. Largest element of DIIS residual : -0.34923884E-04. Convergence information after 12 iterations: Largest element of residual vector : -0.24776673E-04. Largest element of DIIS residual : -0.12329114E-04. Convergence information after 13 iterations: Largest element of residual vector : -0.92098295E-05. Largest element of DIIS residual : -0.50122880E-05. Convergence information after 14 iterations: Largest element of residual vector : -0.36270780E-05. Largest element of DIIS residual : 0.15398309E-05. Convergence information after 15 iterations: Largest element of residual vector : 0.73278872E-06. Largest element of DIIS residual : -0.40459712E-06. Convergence information after 16 iterations: Largest element of residual vector : -0.28380100E-06. Largest element of DIIS residual : -0.26439230E-06. Convergence information after 17 iterations: Largest element of residual vector : -0.16261833E-06. Largest element of DIIS residual : -0.12456651E-06. Convergence information after 18 iterations: Largest element of residual vector : -0.77884083E-07. Largest element of DIIS residual : -0.90897987E-07. Convergence information after 19 iterations: Largest element of residual vector : -0.68858242E-07. Largest element of DIIS residual : -0.46267520E-07. Convergence information after 20 iterations: Largest element of residual vector : -0.42608077E-07. Largest element of DIIS residual : -0.29868384E-07. Convergence information after 21 iterations: Largest element of residual vector : -0.26219951E-07. Largest element of DIIS residual : -0.14534530E-07. Convergence information after 22 iterations: Largest element of residual vector : -0.11029140E-07. Largest element of DIIS residual : -0.38860199E-08. Convergence information after 23 iterations: Largest element of residual vector : -0.32590415E-08. Largest element of DIIS residual : -0.16279236E-08. Convergence information after 24 iterations: Largest element of residual vector : -0.98800293E-09. Largest element of DIIS residual : -0.84751751E-09. Convergence information after 25 iterations: Largest element of residual vector : -0.57398136E-09. Largest element of DIIS residual : -0.38560891E-09. Convergence information after 26 iterations: Largest element of residual vector : -0.25905011E-09. Largest element of DIIS residual : 0.15204464E-09. Convergence information after 27 iterations: Largest element of residual vector : -0.13494761E-09. Largest element of DIIS residual : -0.14610621E-09. Convergence information after 28 iterations: Largest element of residual vector : -0.12283863E-09. Largest element of DIIS residual : -0.10869492E-09. Convergence information after 29 iterations: Largest element of residual vector : -0.87131635E-10. Largest element of DIIS residual : -0.66745413E-10. Perturbed Lambda equations converged in 29 iterations. Dominant contributions to perturbed wavefunction: 3 0 17 0 -2.9165363043 AA 3 0 18 0 -1.3934011685 AA 3 0 19 0 1.3311334115 AA 2 0 17 0 0.9318099161 AA 2 0 18 0 0.5427446820 AA 3 0 20 0 -0.4309515382 AA 3 3 17 11 0.3531827912 ABAB 3 3 11 17 0.3531827912 ABAB 3 3 17 6 -0.3229815409 ABAB 3 3 6 17 -0.3229815409 ABAB 2 0 19 0 0.3150423590 AA 2 0 21 0 -0.2936966765 AA 3 3 17 7 0.2597775837 ABAB 3 3 7 17 0.2597775837 ABAB 3 3 31 24 0.2191761080 ABAB 3 3 24 31 0.2191761080 ABAB 3 3 17 8 0.2191761080 ABAB 3 3 8 17 0.2191761080 ABAB 3 3 31 25 0.2178048842 ABAB 3 3 25 31 0.2178048842 ABAB Perturbed quantities written to file DL001002001E 1 3 First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 1) Resorts of perturbed amplitudes and integrals required 0.0 seconds. rohf 1 F add df/dx Construction of required 0.0 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 : -0.62551615E+00. Largest element of DIIS residual : -0.62551615E+00. Convergence information after 2 iterations: Largest element of residual vector : -0.41510132E+00. Largest element of DIIS residual : -0.17737742E+00. Convergence information after 3 iterations: Largest element of residual vector : -0.15596922E+00. Largest element of DIIS residual : -0.76643479E-01. Convergence information after 4 iterations: Largest element of residual vector : -0.49822870E-01. Largest element of DIIS residual : 0.15482621E-01. Convergence information after 5 iterations: Largest element of residual vector : -0.10758119E-01. Largest element of DIIS residual : 0.44908462E-02. Convergence information after 6 iterations: Largest element of residual vector : -0.27498103E-02. Largest element of DIIS residual : 0.18371657E-02. Convergence information after 7 iterations: Largest element of residual vector : 0.80430852E-03. Largest element of DIIS residual : 0.44042446E-03. Convergence information after 8 iterations: Largest element of residual vector : -0.24797829E-03. Largest element of DIIS residual : -0.12670122E-03. Convergence information after 9 iterations: Largest element of residual vector : -0.75677275E-04. Largest element of DIIS residual : -0.80465320E-04. Convergence information after 10 iterations: Largest element of residual vector : -0.80389621E-04. Largest element of DIIS residual : -0.89223200E-04. Convergence information after 11 iterations: Largest element of residual vector : -0.65108746E-04. Largest element of DIIS residual : -0.32666411E-04. Convergence information after 12 iterations: Largest element of residual vector : -0.22443389E-04. Largest element of DIIS residual : -0.12238245E-04. Convergence information after 13 iterations: Largest element of residual vector : -0.92441201E-05. Largest element of DIIS residual : -0.47349293E-05. Convergence information after 14 iterations: Largest element of residual vector : -0.35702371E-05. Largest element of DIIS residual : 0.16842542E-05. Convergence information after 15 iterations: Largest element of residual vector : 0.88073226E-06. Largest element of DIIS residual : -0.54109488E-06. Convergence information after 16 iterations: Largest element of residual vector : -0.36077121E-06. Largest element of DIIS residual : -0.32145715E-06. Convergence information after 17 iterations: Largest element of residual vector : -0.19816250E-06. Largest element of DIIS residual : -0.15237878E-06. Convergence information after 18 iterations: Largest element of residual vector : -0.91621612E-07. Largest element of DIIS residual : -0.10674326E-06. Convergence information after 19 iterations: Largest element of residual vector : -0.80368168E-07. Largest element of DIIS residual : -0.48717936E-07. Convergence information after 20 iterations: Largest element of residual vector : -0.43428407E-07. Largest element of DIIS residual : -0.28961253E-07. Convergence information after 21 iterations: Largest element of residual vector : -0.24752566E-07. Largest element of DIIS residual : -0.14122913E-07. Convergence information after 22 iterations: Largest element of residual vector : -0.11169762E-07. Largest element of DIIS residual : -0.41104875E-08. Convergence information after 23 iterations: Largest element of residual vector : -0.35622443E-08. Largest element of DIIS residual : -0.20079924E-08. Convergence information after 24 iterations: Largest element of residual vector : -0.11947270E-08. Largest element of DIIS residual : -0.97997370E-09. Convergence information after 25 iterations: Largest element of residual vector : -0.65443029E-09. Largest element of DIIS residual : -0.43635289E-09. Convergence information after 26 iterations: Largest element of residual vector : -0.30302150E-09. Largest element of DIIS residual : -0.18431199E-09. Convergence information after 27 iterations: Largest element of residual vector : -0.16728974E-09. Largest element of DIIS residual : -0.16875454E-09. Convergence information after 28 iterations: Largest element of residual vector : -0.13917711E-09. Largest element of DIIS residual : -0.11436637E-09. Convergence information after 29 iterations: Largest element of residual vector : -0.93521635E-10. Largest element of DIIS residual : -0.72452648E-10. Perturbed amplitude equations converged in 29 iterations. Dominant contributions to perturbed wavefunction: 3 0 24 0 -3.6640395116 AA 3 0 25 0 -1.9957633236 AA 3 0 26 0 1.6192142216 AA 2 0 24 0 1.2273750174 AA 2 0 25 0 0.8078838107 AA 3 0 27 0 -0.4379925367 AA 3 3 24 11 0.3806394710 ABAB 3 3 11 24 0.3806394710 ABAB 3 3 24 6 -0.3315674301 ABAB 3 3 6 24 -0.3315674301 ABAB 3 3 24 7 0.3175815711 ABAB 3 3 7 24 0.3175815711 ABAB 2 0 26 0 0.3117344444 AA 3 3 24 8 -0.2416771414 ABAB 3 3 8 24 -0.2416771414 ABAB 3 3 31 17 0.2416771414 ABAB 3 3 17 31 0.2416771414 ABAB 3 3 25 8 -0.2398774110 ABAB 3 3 8 25 -0.2398774110 ABAB 3 3 31 18 0.2398774110 ABAB norm of converged amps 1.70194348087535 Perturbed quantities written to file DT001003001E 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 : -0.50619267E+00. Largest element of DIIS residual : -0.50619267E+00. Convergence information after 2 iterations: Largest element of residual vector : -0.33641725E+00. Largest element of DIIS residual : -0.14777063E+00. Convergence information after 3 iterations: Largest element of residual vector : -0.12693231E+00. Largest element of DIIS residual : -0.63644010E-01. Convergence information after 4 iterations: Largest element of residual vector : -0.42967365E-01. Largest element of DIIS residual : 0.13579256E-01. Convergence information after 5 iterations: Largest element of residual vector : -0.10468320E-01. Largest element of DIIS residual : 0.38786037E-02. Convergence information after 6 iterations: Largest element of residual vector : -0.24036546E-02. Largest element of DIIS residual : 0.16995299E-02. Convergence information after 7 iterations: Largest element of residual vector : 0.72337701E-03. Largest element of DIIS residual : -0.37192398E-03. Convergence information after 8 iterations: Largest element of residual vector : -0.20296669E-03. Largest element of DIIS residual : -0.13275351E-03. Convergence information after 9 iterations: Largest element of residual vector : -0.72778060E-04. Largest element of DIIS residual : -0.77704391E-04. Convergence information after 10 iterations: Largest element of residual vector : -0.71857592E-04. Largest element of DIIS residual : -0.74991235E-04. Convergence information after 11 iterations: Largest element of residual vector : -0.56761879E-04. Largest element of DIIS residual : -0.34923884E-04. Convergence information after 12 iterations: Largest element of residual vector : -0.24776673E-04. Largest element of DIIS residual : -0.12329114E-04. Convergence information after 13 iterations: Largest element of residual vector : -0.92098295E-05. Largest element of DIIS residual : -0.50122880E-05. Convergence information after 14 iterations: Largest element of residual vector : -0.36270780E-05. Largest element of DIIS residual : 0.15398309E-05. Convergence information after 15 iterations: Largest element of residual vector : 0.73278872E-06. Largest element of DIIS residual : -0.40459712E-06. Convergence information after 16 iterations: Largest element of residual vector : -0.28380100E-06. Largest element of DIIS residual : -0.26439230E-06. Convergence information after 17 iterations: Largest element of residual vector : -0.16261833E-06. Largest element of DIIS residual : -0.12456651E-06. Convergence information after 18 iterations: Largest element of residual vector : -0.77884085E-07. Largest element of DIIS residual : -0.90897991E-07. Convergence information after 19 iterations: Largest element of residual vector : -0.68858243E-07. Largest element of DIIS residual : -0.46267522E-07. Convergence information after 20 iterations: Largest element of residual vector : -0.42608078E-07. Largest element of DIIS residual : -0.29868385E-07. Convergence information after 21 iterations: Largest element of residual vector : -0.26219951E-07. Largest element of DIIS residual : -0.14534527E-07. Convergence information after 22 iterations: Largest element of residual vector : -0.11029139E-07. Largest element of DIIS residual : -0.38860205E-08. Convergence information after 23 iterations: Largest element of residual vector : -0.32590419E-08. Largest element of DIIS residual : -0.16279236E-08. Convergence information after 24 iterations: Largest element of residual vector : -0.98800282E-09. Largest element of DIIS residual : -0.84751755E-09. Convergence information after 25 iterations: Largest element of residual vector : -0.57398125E-09. Largest element of DIIS residual : -0.38560898E-09. Convergence information after 26 iterations: Largest element of residual vector : -0.25904995E-09. Largest element of DIIS residual : 0.15204431E-09. Convergence information after 27 iterations: Largest element of residual vector : -0.13494672E-09. Largest element of DIIS residual : -0.14610541E-09. Convergence information after 28 iterations: Largest element of residual vector : -0.12283730E-09. Largest element of DIIS residual : -0.10869275E-09. Convergence information after 29 iterations: Largest element of residual vector : -0.87132968E-10. Largest element of DIIS residual : -0.66750353E-10. Perturbed Lambda equations converged in 29 iterations. Dominant contributions to perturbed wavefunction: 3 0 24 0 -2.9165363043 AA 3 0 25 0 -1.3934011685 AA 3 0 26 0 1.3311334115 AA 2 0 24 0 0.9318099161 AA 2 0 25 0 0.5427446820 AA 3 0 27 0 -0.4309515382 AA 3 3 24 11 0.3531827912 ABAB 3 3 11 24 0.3531827912 ABAB 3 3 24 6 -0.3229815409 ABAB 3 3 6 24 -0.3229815409 ABAB 2 0 26 0 0.3150423590 AA 2 0 28 0 -0.2936966765 AA 3 3 24 7 0.2597775837 ABAB 3 3 7 24 0.2597775837 ABAB 3 3 31 17 0.2191761080 ABAB 3 3 17 31 0.2191761080 ABAB 3 3 24 8 -0.2191761080 ABAB 3 3 8 24 -0.2191761080 ABAB 3 3 25 8 -0.2178048842 ABAB 3 3 8 25 -0.2178048842 ABAB Perturbed quantities written to file DL001003001E @CHECKOUT-I, Total execution time : 0.4000 seconds. 1 seconds walltime passed in runit xsdcc 0 GETMEM: Allocated 1144 MB of memory in. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. CPHF coefficients for occ-occ block: U^x(i,j) = -1/2 S^x(i,j) CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIII integral derivatives. 1 pass through the AO integral derivative file was needed. 10960 AO integral derivatives were read from file DIIII. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 44965 MO integral derivatives were written to file DERINT. Transformation of DIIJJ integral derivatives. 1 pass through the AO integral derivative file was needed. 7624 AO integral derivatives were read from file DIIJJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 44958 MO integral derivatives were written to file DERINT. Transformation of DIJIJ integral derivatives. 1 pass through the AO integral derivative file was needed. 12907 AO integral derivatives were read from file DIJIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 89916 MO integral derivatives were written to file DERINT. Transformation of DIJKL integral derivatives. 1 pass through the AO integral derivative file was needed. 3342 AO integral derivatives were read from file DIJKL. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 32340 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 1, perturbation 2) First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 2) Resorts of perturbed amplitudes and integrals required 0.0 seconds. Construction of required 0.0 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 : 0.11782405E-01. Largest element of DIIS residual : 0.11782405E-01. Convergence information after 2 iterations: Largest element of residual vector : -0.42860014E-02. Largest element of DIIS residual : 0.24081801E-02. Convergence information after 3 iterations: Largest element of residual vector : -0.12190462E-02. Largest element of DIIS residual : 0.95009854E-03. Convergence information after 4 iterations: Largest element of residual vector : -0.54860081E-03. Largest element of DIIS residual : -0.39576287E-03. Convergence information after 5 iterations: Largest element of residual vector : -0.30704028E-03. Largest element of DIIS residual : -0.15970957E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.11585073E-03. Largest element of DIIS residual : 0.64625920E-04. Convergence information after 7 iterations: Largest element of residual vector : -0.37720569E-04. Largest element of DIIS residual : 0.21789016E-04. Convergence information after 8 iterations: Largest element of residual vector : 0.12569403E-04. Largest element of DIIS residual : -0.72789726E-05. Convergence information after 9 iterations: Largest element of residual vector : -0.34759880E-05. Largest element of DIIS residual : 0.21856495E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.15692113E-05. Largest element of DIIS residual : 0.95973723E-06. Convergence information after 11 iterations: Largest element of residual vector : -0.46653032E-06. Largest element of DIIS residual : 0.19457966E-06. Convergence information after 12 iterations: Largest element of residual vector : 0.12605737E-06. Largest element of DIIS residual : 0.72986427E-07. Convergence information after 13 iterations: Largest element of residual vector : -0.53620954E-07. Largest element of DIIS residual : -0.51281499E-07. Convergence information after 14 iterations: Largest element of residual vector : -0.36573854E-07. Largest element of DIIS residual : -0.22889992E-07. Convergence information after 15 iterations: Largest element of residual vector : -0.17886493E-07. Largest element of DIIS residual : 0.99538882E-08. Convergence information after 16 iterations: Largest element of residual vector : 0.63457231E-08. Largest element of DIIS residual : -0.44624673E-08. Convergence information after 17 iterations: Largest element of residual vector : -0.30909038E-08. Largest element of DIIS residual : -0.22882566E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.16004306E-08. Largest element of DIIS residual : -0.99075029E-09. Convergence information after 19 iterations: Largest element of residual vector : -0.54801399E-09. Largest element of DIIS residual : 0.17220923E-09. Convergence information after 20 iterations: Largest element of residual vector : 0.11061489E-09. Largest element of DIIS residual : -0.79828812E-10. Perturbed amplitude equations converged in 20 iterations. Dominant contributions to perturbed wavefunction: 3 3 10 7 0.0660241724 ABAB 3 3 7 10 0.0660241724 ABAB 3 3 14 7 -0.0611234291 ABAB 3 3 7 14 -0.0611234291 ABAB 3 3 11 10 0.0546170418 ABAB 3 3 10 11 0.0546170418 ABAB 3 3 14 11 -0.0534060417 ABAB 3 3 11 14 -0.0534060417 ABAB 3 3 14 6 0.0364679584 ABAB 3 3 6 14 0.0364679584 ABAB 2 2 14 12 -0.0364301580 ABAB 2 2 12 14 -0.0364301580 ABAB 2 2 14 7 -0.0354786634 ABAB 2 2 7 14 -0.0354786634 ABAB 3 2 14 10 -0.0322645485 ABAB 2 3 10 14 -0.0322645485 ABAB 2 2 10 7 0.0318242122 ABAB 2 2 7 10 0.0318242122 ABAB 2 2 14 10 -0.0314721654 ABAB 2 2 10 14 -0.0314721654 ABAB Total CCSD gradient is 0.006916901117038. norm of converged amps 0.331758089229525 Perturbed quantities written to file DT002001001X 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 : 0.10837510E-01. Largest element of DIIS residual : 0.10837510E-01. Convergence information after 2 iterations: Largest element of residual vector : -0.39373851E-02. Largest element of DIIS residual : 0.22452525E-02. Convergence information after 3 iterations: Largest element of residual vector : -0.11576570E-02. Largest element of DIIS residual : 0.86442530E-03. Convergence information after 4 iterations: Largest element of residual vector : -0.50207198E-03. Largest element of DIIS residual : -0.35489561E-03. Convergence information after 5 iterations: Largest element of residual vector : -0.27595316E-03. Largest element of DIIS residual : -0.14498699E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.10527582E-03. Largest element of DIIS residual : 0.59147611E-04. Convergence information after 7 iterations: Largest element of residual vector : -0.35499054E-04. Largest element of DIIS residual : 0.20457930E-04. Convergence information after 8 iterations: Largest element of residual vector : 0.11762411E-04. Largest element of DIIS residual : -0.72627000E-05. Convergence information after 9 iterations: Largest element of residual vector : -0.36045436E-05. Largest element of DIIS residual : -0.22468111E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.16103767E-05. Largest element of DIIS residual : 0.91194305E-06. Convergence information after 11 iterations: Largest element of residual vector : -0.44621319E-06. Largest element of DIIS residual : 0.18629285E-06. Convergence information after 12 iterations: Largest element of residual vector : 0.12212361E-06. Largest element of DIIS residual : -0.72706545E-07. Convergence information after 13 iterations: Largest element of residual vector : -0.54089797E-07. Largest element of DIIS residual : -0.50553389E-07. Convergence information after 14 iterations: Largest element of residual vector : -0.36045199E-07. Largest element of DIIS residual : -0.22503623E-07. Convergence information after 15 iterations: Largest element of residual vector : -0.17469510E-07. Largest element of DIIS residual : 0.97726328E-08. Convergence information after 16 iterations: Largest element of residual vector : 0.63175171E-08. Largest element of DIIS residual : -0.47844762E-08. Convergence information after 17 iterations: Largest element of residual vector : -0.32989630E-08. Largest element of DIIS residual : -0.24282506E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.16778618E-08. Largest element of DIIS residual : -0.98120707E-09. Convergence information after 19 iterations: Largest element of residual vector : -0.54251677E-09. Largest element of DIIS residual : 0.18503118E-09. Convergence information after 20 iterations: Largest element of residual vector : 0.11947536E-09. Largest element of DIIS residual : 0.84834664E-10. Perturbed Lambda equations converged in 20 iterations. Dominant contributions to perturbed wavefunction: 3 3 10 7 0.0614574539 ABAB 3 3 7 10 0.0614574539 ABAB 3 3 14 7 -0.0570513427 ABAB 3 3 7 14 -0.0570513427 ABAB 3 3 11 10 0.0507165458 ABAB 3 3 10 11 0.0507165458 ABAB 3 3 14 11 -0.0496082638 ABAB 3 3 11 14 -0.0496082638 ABAB 2 2 14 12 -0.0353586283 ABAB 2 2 12 14 -0.0353586283 ABAB 2 2 14 7 -0.0353357511 ABAB 2 2 7 14 -0.0353357511 ABAB 3 3 14 6 0.0337685746 ABAB 3 3 6 14 0.0337685746 ABAB 2 2 10 7 0.0317479674 ABAB 2 2 7 10 0.0317479674 ABAB 2 2 14 10 -0.0311203487 ABAB 2 2 10 14 -0.0311203487 ABAB 3 2 14 10 -0.0304158397 ABAB 2 3 10 14 -0.0304158397 ABAB Total CCSD gradient is 0.005923220612440. Perturbed quantities written to file DL002001001X The second-order density matrix is being calculated (Symmetry block 1) The second-order density matrix is being calculated (Symmetry block 1) The second-order density matrix is being calculated (Symmetry block 2) The second-order density matrix is being calculated (Symmetry block 2) The second-order density matrix is being calculated (Symmetry block 3) The second-order density matrix is being calculated (Symmetry block 3) The third-order density matrix is being calculated (Symmetry blocks 1 1 1) The third-order density matrix is being calculated (Symmetry blocks 1 2 2) The third-order density matrix is being calculated (Symmetry blocks 1 3 3) The third-order density matrix is being calculated (Symmetry blocks 1 4 4) The first-order density matrix is being calculated (Symmetry block 1, perturbation 2) The first-order density matrix is being calculated (Symmetry block 1, perturbation 1) The first-order density matrix is being calculated (Symmetry block 2, perturbation 1) The first-order density matrix is being calculated (Symmetry block 3, perturbation 1) The second-order density matrix is being calculated (Symmetry block 1) The second-order density matrix is being calculated (Symmetry block 1) The second-order density matrix is being calculated (Symmetry block 1) 1.942332983492358E-005 7.415384867458646E-004 -4.800446073682936E-003 7.415384867458646E-004 -3.078004926210302E-002 0.158468581075729 -4.800446073682936E-003 0.158468581075729 -0.516373896166637 3.365066959836978E-002 -8.356729837458055E-003 6.505251392248690E-003 -6.423425583434064E-002 1.106298600155408E-016 1.183281199541464E-002 -1.007894686587219E-002 -2.026819119029306E-002 -1.035702072496531E-002 -8.770805580397987E-017 -3.587816526931069E-004 2.702779228535674E-003 9.168077932796894E-003 -8.356729837458055E-003 3.172650690868890E-003 -3.446714084624798E-003 2.329151691380679E-002 -5.644643130817420E-017 -1.448352363608230E-003 2.562735072049236E-003 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1.478735539115359E-003 -1.005495095231248E-003 -7.934255129356141E-004 6.440758306797655E-003 -1.512340943824486E-002 1.925521323154012E-002 -5.375371320606000E-003 3.114995953642893E-003 -4.560933684507832E-003 -6.357798566040422E-003 -1.434559768856592E-002 -7.011183900711235E-003 5.794458481881060E-003 1.430337601970205E-003 3.188844466506805E-003 -1.437509839458201E-003 -9.144053164347214E-003 9.925573343811550E-003 -1.625952690743328E-002 1.642572023690447E-003 -6.837236034909870E-003 8.400797259860473E-003 3.121629299866088E-003 1.107576012918037E-002 1.634694635791261E-003 -5.252641269038436E-003 -4.166507605554407E-004 -1.864345920696979E-003 3.741767665085977E-004 1.176020872794737E-003 2.663412568212643E-003 1.722004041542149E-003 -1.442232441099736E-003 2.108541316793153E-003 5.776292285268017E-004 1.913795548891862E-003 -8.893992035614235E-004 -2.973322621624045E-004 1.258669759425326E-003 2.007520558607438E-005 -4.550810440472745E-002 -4.589639952894099E-002 1.857847763261499E-002 3.574667447210968E-003 -1.925521323154008E-002 1.625952690743325E-002 -1.722004041542146E-003 3.214259208579245E-002 3.280733627381310E-002 -1.264930754858575E-002 -2.537734213354270E-003 1.434559768856583E-002 -1.107576012918030E-002 8.893992035614181E-004 7.996812406580017E-003 7.438886271214177E-003 -1.103001144891147E-003 -3.789722486375189E-003 1.194938921195235E-002 1.437610804661691E-003 -1.774394672138854E-003 0.936749290820522 0.546992362904284 0.317517156090943 -0.118537238600761 -0.294360863141092 2.738640367170841E-002 3.843220105781023E-002 -2.96721026405972 -1.42748771698178 1.33507701894950 -0.431066125007145 3.692043411188847E-002 -7.403483511551923E-002 5.513069985478921E-002 The first-order density matrix is being calculated (Symmetry block 1, perturbation 2) Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 11 iterations. U*G(pq,rs) contribution is being calculated (Symmetry block 1, perturbation 2) CCSD contribution to Raman intensities 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -5.664808118815325 0.000000000000000 0.000000000000000 0.000000000000000 -5.664808118815356 0.000000000000000 0.000000000000000 0.000000000000000 6.074672374332080 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.664808118815325 0.000000000000000 0.000000000000000 0.000000000000000 5.664808118815356 0.000000000000000 0.000000000000000 0.000000000000000 -6.074672374332080 CCSD contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0278831876 -0.0278831876 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 CCSD contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0427572147 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time : 0.3000 seconds. 1 seconds walltime passed in runit xsdcc 0 GETMEM: Allocated 1144 MB of memory in. CCSD MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xanti 0 GETMEM: Allocated 1144 MB of memory in. CCSD MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xbcktrn 0 GETMEM: Allocated 1144 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. 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: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 2 -------------------- Nuclear charge: 5 Number of symmetry independent atoms: 1 Highest orbital type: d 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 H #1 x 0 3 0 0 H #1 y 0 0 5 0 H #1 z 1 0 0 0 B #2 x 0 4 0 0 B #2 y 0 0 6 0 B #2 z 2 0 0 0 Cartesian Coordinates --------------------- Total number of coordinates: 6 1 H #1 x 0.0000000000 2 y 0.0000000000 3 z 2.1650787220 4 B #2 x 0.0000000000 5 y 0.0000000000 6 z -0.1981978390 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry 1 1 H #1 z 3 2 B #2 z 6 Symmetry 2 3 H #1 x 1 4 B #2 x 4 Symmetry 3 5 H #1 y 2 6 B #2 y 5 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 18 7 7 2 Symmetry 1 1 H #1 s 1 2 H #1 s 2 3 H #1 s 3 4 H #1 z 8 5 H #1 z 9 6 B #2 s 10 7 B #2 s 11 8 B #2 s 12 9 B #2 s 13 10 B #2 z 20 11 B #2 z 21 12 B #2 z 22 13 B #2 xx 23 14 B #2 xx 24 15 B #2 yy 29 16 B #2 yy 30 17 B #2 zz 33 18 B #2 zz 34 Symmetry 2 19 H #1 x 4 20 H #1 x 5 21 B #2 x 14 22 B #2 x 15 23 B #2 x 16 24 B #2 xz 27 25 B #2 xz 28 Symmetry 3 26 H #1 y 6 27 H #1 y 7 28 B #2 y 17 29 B #2 y 18 30 B #2 y 19 31 B #2 yz 31 32 B #2 yz 32 Symmetry 4 33 B #2 xy 25 34 B #2 xy 26 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. Nuclear repulsion gradient -------------------------- H #1 z -0.8952429487 B #2 z 0.8952429487 H #1 0.0000000000 0.0000000000 -0.8952429487 B #2 0.0000000000 0.0000000000 0.8952429487 Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.00 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ H #1 z -0.1410709071 B #2 z 0.1410709071 H #1 0.0000000000 0.0000000000 -0.1410709071 B #2 0.0000000000 0.0000000000 0.1410709071 Evaluation of 2e integral derivatives required 0.04 seconds. contribution to Hessian -0.1410709071 0.1410709071 0.0000000000 0.0000000000 0.0000000000 0.0000000000 cpu in psphcrt 9.999999776482582E-003 cpu in intexp 0.000000000000000E+000 cpu in dfock 0.000000000000000E+000 cpu in drsym2 0.000000000000000E+000 cpu in dplunk 0.000000000000000E+000 @CHECKOUT-I, Total execution time : 0.0400 seconds. 0 seconds walltime passed in runit xvdint 0 GETMEM: Allocated 1144 MB of memory in. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. CPHF coefficients for occ-occ block: U^x(i,j) = -1/2 S^x(i,j) CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 18258 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 99099 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 4432 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 33957 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 8035 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 67914 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 2, perturbation 2) First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 2) Resorts of perturbed amplitudes and integrals required 0.0 seconds. Construction of required 0.0 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 : -0.26346412E-01. Largest element of DIIS residual : -0.26346412E-01. Convergence information after 2 iterations: Largest element of residual vector : 0.81167140E-02. Largest element of DIIS residual : -0.53819565E-02. Convergence information after 3 iterations: Largest element of residual vector : -0.43113674E-02. Largest element of DIIS residual : -0.33497228E-02. Convergence information after 4 iterations: Largest element of residual vector : -0.26703753E-02. Largest element of DIIS residual : -0.14661347E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.12846162E-02. Largest element of DIIS residual : -0.40003297E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.23810424E-03. Largest element of DIIS residual : -0.73454771E-04. Convergence information after 7 iterations: Largest element of residual vector : -0.46836434E-04. Largest element of DIIS residual : -0.28208762E-04. Convergence information after 8 iterations: Largest element of residual vector : -0.16245403E-04. Largest element of DIIS residual : -0.64852301E-05. Convergence information after 9 iterations: Largest element of residual vector : -0.44020731E-05. Largest element of DIIS residual : -0.41998335E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.20102652E-05. Largest element of DIIS residual : -0.19366750E-05. Convergence information after 11 iterations: Largest element of residual vector : -0.14631441E-05. Largest element of DIIS residual : -0.13070416E-05. Convergence information after 12 iterations: Largest element of residual vector : -0.10750980E-05. Largest element of DIIS residual : -0.90333774E-06. Convergence information after 13 iterations: Largest element of residual vector : -0.67276600E-06. Largest element of DIIS residual : -0.26919545E-06. Convergence information after 14 iterations: Largest element of residual vector : -0.18699865E-06. Largest element of DIIS residual : -0.53495294E-07. Convergence information after 15 iterations: Largest element of residual vector : -0.48094293E-07. Largest element of DIIS residual : -0.28572848E-07. Convergence information after 16 iterations: Largest element of residual vector : -0.17743914E-07. Largest element of DIIS residual : -0.12183612E-07. Convergence information after 17 iterations: Largest element of residual vector : -0.79528275E-08. Largest element of DIIS residual : -0.48463562E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.25408366E-08. Largest element of DIIS residual : -0.25554397E-08. Convergence information after 19 iterations: Largest element of residual vector : -0.19365785E-08. Largest element of DIIS residual : -0.19800669E-08. Convergence information after 20 iterations: Largest element of residual vector : -0.15210080E-08. Largest element of DIIS residual : -0.10606148E-08. Convergence information after 21 iterations: Largest element of residual vector : -0.83086191E-09. Largest element of DIIS residual : -0.37678931E-09. Convergence information after 22 iterations: Largest element of residual vector : -0.32543432E-09. Largest element of DIIS residual : -0.16173409E-09. Convergence information after 23 iterations: Largest element of residual vector : -0.14210641E-09. Largest element of DIIS residual : -0.63603267E-10. Perturbed amplitude equations converged in 23 iterations. Dominant contributions to perturbed wavefunction: 3 3 17 14 -0.1390412410 ABAB 3 3 14 17 -0.1390412410 ABAB 3 3 18 14 -0.1362408441 ABAB 3 3 14 18 -0.1362408441 ABAB 3 3 17 10 0.1000475181 ABAB 3 3 10 17 0.1000475181 ABAB 3 3 18 10 0.0981489219 ABAB 3 3 10 18 0.0981489219 ABAB 2 2 18 14 -0.0953404302 ABAB 2 2 14 18 -0.0953404302 ABAB 2 2 17 14 -0.0836539949 ABAB 2 2 14 17 -0.0836539949 ABAB 3 3 17 15 -0.0778493932 ABAB 3 3 15 17 -0.0778493932 ABAB 3 3 18 15 -0.0752043897 ABAB 3 3 15 18 -0.0752043897 ABAB 3 3 19 14 0.0696359758 ABAB 3 3 14 19 0.0696359758 ABAB 3 3 17 9 0.0681124874 ABAB 3 3 9 17 0.0681124874 ABAB norm of converged amps 0.634550654053147 Perturbed quantities written to file DT002002001X 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 : -0.24468345E-01. Largest element of DIIS residual : -0.24468345E-01. Convergence information after 2 iterations: Largest element of residual vector : 0.74927317E-02. Largest element of DIIS residual : -0.49200807E-02. Convergence information after 3 iterations: Largest element of residual vector : -0.39451276E-02. Largest element of DIIS residual : -0.30746388E-02. Convergence information after 4 iterations: Largest element of residual vector : -0.24603107E-02. Largest element of DIIS residual : -0.13438889E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.11973450E-02. Largest element of DIIS residual : -0.36959202E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.22291491E-03. Largest element of DIIS residual : -0.67286454E-04. Convergence information after 7 iterations: Largest element of residual vector : -0.42689339E-04. Largest element of DIIS residual : -0.25622370E-04. Convergence information after 8 iterations: Largest element of residual vector : -0.14909241E-04. Largest element of DIIS residual : -0.60451612E-05. Convergence information after 9 iterations: Largest element of residual vector : -0.41013070E-05. Largest element of DIIS residual : -0.35771497E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.17076628E-05. Largest element of DIIS residual : -0.16965795E-05. Convergence information after 11 iterations: Largest element of residual vector : -0.12922131E-05. Largest element of DIIS residual : -0.11770890E-05. Convergence information after 12 iterations: Largest element of residual vector : -0.97303896E-06. Largest element of DIIS residual : -0.82509063E-06. Convergence information after 13 iterations: Largest element of residual vector : -0.61702876E-06. Largest element of DIIS residual : -0.24291229E-06. Convergence information after 14 iterations: Largest element of residual vector : -0.16943273E-06. Largest element of DIIS residual : -0.47423522E-07. Convergence information after 15 iterations: Largest element of residual vector : -0.42065064E-07. Largest element of DIIS residual : -0.25210005E-07. Convergence information after 16 iterations: Largest element of residual vector : -0.15638252E-07. Largest element of DIIS residual : -0.11149886E-07. Convergence information after 17 iterations: Largest element of residual vector : -0.72816186E-08. Largest element of DIIS residual : -0.42512220E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.22122710E-08. Largest element of DIIS residual : -0.22117423E-08. Convergence information after 19 iterations: Largest element of residual vector : -0.17037753E-08. Largest element of DIIS residual : -0.17718387E-08. Convergence information after 20 iterations: Largest element of residual vector : -0.13674343E-08. Largest element of DIIS residual : -0.97055337E-09. Convergence information after 21 iterations: Largest element of residual vector : -0.76010302E-09. Largest element of DIIS residual : -0.33068647E-09. Convergence information after 22 iterations: Largest element of residual vector : -0.28732432E-09. Largest element of DIIS residual : -0.13388298E-09. Convergence information after 23 iterations: Largest element of residual vector : -0.11439290E-09. Largest element of DIIS residual : -0.54333898E-10. Perturbed Lambda equations converged in 23 iterations. Dominant contributions to perturbed wavefunction: 3 3 17 14 -0.1292153634 ABAB 3 3 14 17 -0.1292153634 ABAB 3 3 18 14 -0.1267145113 ABAB 3 3 14 18 -0.1267145113 ABAB 3 3 17 10 0.0929814730 ABAB 3 3 10 17 0.0929814730 ABAB 3 3 18 10 0.0912459942 ABAB 3 3 10 18 0.0912459942 ABAB 2 2 18 14 -0.0901393403 ABAB 2 2 14 18 -0.0901393403 ABAB 2 2 17 14 -0.0790667742 ABAB 2 2 14 17 -0.0790667742 ABAB 3 3 17 15 -0.0721848352 ABAB 3 3 15 17 -0.0721848352 ABAB 3 3 18 15 -0.0697719410 ABAB 3 3 15 18 -0.0697719410 ABAB 3 3 19 14 0.0639008724 ABAB 3 3 14 19 0.0639008724 ABAB 3 3 17 9 0.0632805906 ABAB 3 3 9 17 0.0632805906 ABAB Perturbed quantities written to file DL002002001X The second-order density matrix is being calculated (Symmetry block 2) The second-order density matrix is being calculated (Symmetry block 2) The second-order density matrix is being calculated (Symmetry block 1) The second-order density matrix is being calculated (Symmetry block 1) The second-order density matrix is being calculated (Symmetry block 4) The second-order density matrix is being calculated (Symmetry block 4) The third-order density matrix is being calculated (Symmetry blocks 2 1 2) The third-order density matrix is being calculated (Symmetry blocks 2 2 1) The third-order density matrix is being calculated (Symmetry blocks 2 3 4) The third-order density matrix is being calculated (Symmetry blocks 2 4 3) The first-order density matrix is being calculated (Symmetry block 2, perturbation 2) The first-order density matrix is being calculated (Symmetry block 1, perturbation 1) The first-order density matrix is being calculated (Symmetry block 2, perturbation 1) The first-order density matrix is being calculated (Symmetry block 3, perturbation 1) The second-order density matrix is being calculated (Symmetry block 2) The second-order density matrix is being calculated (Symmetry block 2) 1.942332983492358E-005 7.415384867458646E-004 -4.800446073682936E-003 7.415384867458646E-004 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0.546992362904284 0.317517156090943 -0.118537238600761 -0.294360863141092 2.738640367170841E-002 3.843220105781023E-002 -2.96721026405972 -1.42748771698178 1.33507701894950 -0.431066125007145 3.692043411188847E-002 -7.403483511551923E-002 5.513069985478921E-002 The first-order density matrix is being calculated (Symmetry block 2, perturbation 2) Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 12 iterations. U*G(pq,rs) contribution is being calculated (Symmetry block 2, perturbation 2) CCSD contribution to Raman intensities 0.000000000000000 0.000000000000000 1.531266761877286 0.000000000000000 0.000000000000000 0.000000000000000 1.531266761877286 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.531266761877286 0.000000000000000 0.000000000000000 0.000000000000000 -1.531266761877286 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 CCSD contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0556039444 -0.0556039444 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 CCSD contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0628430697 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time : 0.2300 seconds. 1 seconds walltime passed in runit xsdcc 0 GETMEM: Allocated 1144 MB of memory in. CCSD MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xanti 0 GETMEM: Allocated 1144 MB of memory in. CCSD MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xbcktrn 0 GETMEM: Allocated 1144 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. 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: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 2 -------------------- Nuclear charge: 5 Number of symmetry independent atoms: 1 Highest orbital type: d 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 H #1 x 0 3 0 0 H #1 y 0 0 5 0 H #1 z 1 0 0 0 B #2 x 0 4 0 0 B #2 y 0 0 6 0 B #2 z 2 0 0 0 Cartesian Coordinates --------------------- Total number of coordinates: 6 1 H #1 x 0.0000000000 2 y 0.0000000000 3 z 2.1650787220 4 B #2 x 0.0000000000 5 y 0.0000000000 6 z -0.1981978390 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry 1 1 H #1 z 3 2 B #2 z 6 Symmetry 2 3 H #1 x 1 4 B #2 x 4 Symmetry 3 5 H #1 y 2 6 B #2 y 5 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 18 7 7 2 Symmetry 1 1 H #1 s 1 2 H #1 s 2 3 H #1 s 3 4 H #1 z 8 5 H #1 z 9 6 B #2 s 10 7 B #2 s 11 8 B #2 s 12 9 B #2 s 13 10 B #2 z 20 11 B #2 z 21 12 B #2 z 22 13 B #2 xx 23 14 B #2 xx 24 15 B #2 yy 29 16 B #2 yy 30 17 B #2 zz 33 18 B #2 zz 34 Symmetry 2 19 H #1 x 4 20 H #1 x 5 21 B #2 x 14 22 B #2 x 15 23 B #2 x 16 24 B #2 xz 27 25 B #2 xz 28 Symmetry 3 26 H #1 y 6 27 H #1 y 7 28 B #2 y 17 29 B #2 y 18 30 B #2 y 19 31 B #2 yz 31 32 B #2 yz 32 Symmetry 4 33 B #2 xy 25 34 B #2 xy 26 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. Nuclear repulsion gradient -------------------------- H #1 z -0.8952429487 B #2 z 0.8952429487 H #1 0.0000000000 0.0000000000 -0.8952429487 B #2 0.0000000000 0.0000000000 0.8952429487 Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.00 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ H #1 z 0.0000000000 B #2 z 0.0000000000 H #1 -0.0088973256 0.0000000000 0.0000000000 B #2 0.0088973256 0.0000000000 0.0000000000 Evaluation of 2e integral derivatives required 0.05 seconds. contribution to Hessian 0.0000000000 0.0000000000 -0.0088973256 0.0088973256 0.0000000000 0.0000000000 cpu in psphcrt 0.000000000000000E+000 cpu in intexp 0.000000000000000E+000 cpu in dfock 0.000000000000000E+000 cpu in drsym2 0.000000000000000E+000 cpu in dplunk 0.000000000000000E+000 @CHECKOUT-I, Total execution time : 0.0500 seconds. 0 seconds walltime passed in runit xvdint 0 GETMEM: Allocated 1144 MB of memory in. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. CPHF coefficients for occ-occ block: U^x(i,j) = -1/2 S^x(i,j) CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 18258 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 99099 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 4432 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 33957 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 8035 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 67914 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 3, perturbation 2) First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 2) Resorts of perturbed amplitudes and integrals required 0.0 seconds. Construction of required 0.0 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 : -0.26346412E-01. Largest element of DIIS residual : -0.26346412E-01. Convergence information after 2 iterations: Largest element of residual vector : 0.81167140E-02. Largest element of DIIS residual : -0.53819565E-02. Convergence information after 3 iterations: Largest element of residual vector : -0.43113674E-02. Largest element of DIIS residual : -0.33497228E-02. Convergence information after 4 iterations: Largest element of residual vector : -0.26703753E-02. Largest element of DIIS residual : -0.14661347E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.12846162E-02. Largest element of DIIS residual : -0.40003297E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.23810424E-03. Largest element of DIIS residual : -0.73454771E-04. Convergence information after 7 iterations: Largest element of residual vector : -0.46836434E-04. Largest element of DIIS residual : -0.28208762E-04. Convergence information after 8 iterations: Largest element of residual vector : -0.16245403E-04. Largest element of DIIS residual : -0.64852301E-05. Convergence information after 9 iterations: Largest element of residual vector : -0.44020731E-05. Largest element of DIIS residual : -0.41998335E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.20102652E-05. Largest element of DIIS residual : -0.19366750E-05. Convergence information after 11 iterations: Largest element of residual vector : -0.14631441E-05. Largest element of DIIS residual : -0.13070416E-05. Convergence information after 12 iterations: Largest element of residual vector : -0.10750980E-05. Largest element of DIIS residual : -0.90333774E-06. Convergence information after 13 iterations: Largest element of residual vector : -0.67276600E-06. Largest element of DIIS residual : -0.26919545E-06. Convergence information after 14 iterations: Largest element of residual vector : -0.18699865E-06. Largest element of DIIS residual : -0.53495293E-07. Convergence information after 15 iterations: Largest element of residual vector : -0.48094293E-07. Largest element of DIIS residual : -0.28572848E-07. Convergence information after 16 iterations: Largest element of residual vector : -0.17743914E-07. Largest element of DIIS residual : -0.12183612E-07. Convergence information after 17 iterations: Largest element of residual vector : -0.79528275E-08. Largest element of DIIS residual : -0.48463562E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.25408365E-08. Largest element of DIIS residual : -0.25554396E-08. Convergence information after 19 iterations: Largest element of residual vector : -0.19365786E-08. Largest element of DIIS residual : -0.19800669E-08. Convergence information after 20 iterations: Largest element of residual vector : -0.15210080E-08. Largest element of DIIS residual : -0.10606148E-08. Convergence information after 21 iterations: Largest element of residual vector : -0.83086193E-09. Largest element of DIIS residual : -0.37678943E-09. Convergence information after 22 iterations: Largest element of residual vector : -0.32543440E-09. Largest element of DIIS residual : -0.16173400E-09. Convergence information after 23 iterations: Largest element of residual vector : -0.14210640E-09. Largest element of DIIS residual : -0.63603275E-10. Perturbed amplitude equations converged in 23 iterations. Dominant contributions to perturbed wavefunction: 3 3 24 14 -0.1390412410 ABAB 3 3 14 24 -0.1390412410 ABAB 3 3 25 14 -0.1362408441 ABAB 3 3 14 25 -0.1362408441 ABAB 3 3 24 10 0.1000475181 ABAB 3 3 10 24 0.1000475181 ABAB 3 3 25 10 0.0981489219 ABAB 3 3 10 25 0.0981489219 ABAB 2 2 25 14 -0.0953404302 ABAB 2 2 14 25 -0.0953404302 ABAB 2 2 24 14 -0.0836539949 ABAB 2 2 14 24 -0.0836539949 ABAB 3 3 24 15 -0.0778493932 ABAB 3 3 15 24 -0.0778493932 ABAB 3 3 25 15 -0.0752043897 ABAB 3 3 15 25 -0.0752043897 ABAB 3 3 26 14 0.0696359758 ABAB 3 3 14 26 0.0696359758 ABAB 3 3 24 9 0.0681124874 ABAB 3 3 9 24 0.0681124874 ABAB norm of converged amps 0.634550654053149 Perturbed quantities written to file DT002003001X 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 : -0.24468345E-01. Largest element of DIIS residual : -0.24468345E-01. Convergence information after 2 iterations: Largest element of residual vector : 0.74927317E-02. Largest element of DIIS residual : -0.49200807E-02. Convergence information after 3 iterations: Largest element of residual vector : -0.39451276E-02. Largest element of DIIS residual : -0.30746388E-02. Convergence information after 4 iterations: Largest element of residual vector : -0.24603107E-02. Largest element of DIIS residual : -0.13438889E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.11973450E-02. Largest element of DIIS residual : -0.36959202E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.22291491E-03. Largest element of DIIS residual : -0.67286454E-04. Convergence information after 7 iterations: Largest element of residual vector : -0.42689339E-04. Largest element of DIIS residual : -0.25622370E-04. Convergence information after 8 iterations: Largest element of residual vector : -0.14909241E-04. Largest element of DIIS residual : -0.60451612E-05. Convergence information after 9 iterations: Largest element of residual vector : -0.41013070E-05. Largest element of DIIS residual : -0.35771497E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.17076628E-05. Largest element of DIIS residual : -0.16965795E-05. Convergence information after 11 iterations: Largest element of residual vector : -0.12922131E-05. Largest element of DIIS residual : -0.11770890E-05. Convergence information after 12 iterations: Largest element of residual vector : -0.97303896E-06. Largest element of DIIS residual : -0.82509063E-06. Convergence information after 13 iterations: Largest element of residual vector : -0.61702876E-06. Largest element of DIIS residual : -0.24291229E-06. Convergence information after 14 iterations: Largest element of residual vector : -0.16943273E-06. Largest element of DIIS residual : -0.47423522E-07. Convergence information after 15 iterations: Largest element of residual vector : -0.42065064E-07. Largest element of DIIS residual : -0.25210005E-07. Convergence information after 16 iterations: Largest element of residual vector : -0.15638252E-07. Largest element of DIIS residual : -0.11149886E-07. Convergence information after 17 iterations: Largest element of residual vector : -0.72816186E-08. Largest element of DIIS residual : -0.42512220E-08. Convergence information after 18 iterations: Largest element of residual vector : -0.22122710E-08. Largest element of DIIS residual : -0.22117423E-08. Convergence information after 19 iterations: Largest element of residual vector : -0.17037754E-08. Largest element of DIIS residual : -0.17718387E-08. Convergence information after 20 iterations: Largest element of residual vector : -0.13674343E-08. Largest element of DIIS residual : -0.97055337E-09. Convergence information after 21 iterations: Largest element of residual vector : -0.76010304E-09. Largest element of DIIS residual : -0.33068657E-09. Convergence information after 22 iterations: Largest element of residual vector : -0.28732436E-09. Largest element of DIIS residual : -0.13388307E-09. Convergence information after 23 iterations: Largest element of residual vector : -0.11439293E-09. Largest element of DIIS residual : -0.54333915E-10. Perturbed Lambda equations converged in 23 iterations. Dominant contributions to perturbed wavefunction: 3 3 24 14 -0.1292153634 ABAB 3 3 14 24 -0.1292153634 ABAB 3 3 25 14 -0.1267145113 ABAB 3 3 14 25 -0.1267145113 ABAB 3 3 24 10 0.0929814730 ABAB 3 3 10 24 0.0929814730 ABAB 3 3 25 10 0.0912459942 ABAB 3 3 10 25 0.0912459942 ABAB 2 2 25 14 -0.0901393403 ABAB 2 2 14 25 -0.0901393403 ABAB 2 2 24 14 -0.0790667742 ABAB 2 2 14 24 -0.0790667742 ABAB 3 3 24 15 -0.0721848352 ABAB 3 3 15 24 -0.0721848352 ABAB 3 3 25 15 -0.0697719410 ABAB 3 3 15 25 -0.0697719410 ABAB 3 3 26 14 0.0639008724 ABAB 3 3 14 26 0.0639008724 ABAB 3 3 24 9 0.0632805906 ABAB 3 3 9 24 0.0632805906 ABAB Perturbed quantities written to file DL002003001X The second-order density matrix is being calculated (Symmetry block 3) The second-order density matrix is being calculated (Symmetry block 3) The second-order density matrix is being calculated (Symmetry block 4) The second-order density matrix is being calculated (Symmetry block 4) The second-order density matrix is being calculated (Symmetry block 1) The second-order density matrix is being calculated (Symmetry block 1) The third-order density matrix is being calculated (Symmetry blocks 3 1 3) The third-order density matrix is being calculated (Symmetry blocks 3 2 4) The third-order density matrix is being calculated (Symmetry blocks 3 3 1) The third-order density matrix is being calculated (Symmetry blocks 3 4 2) The first-order density matrix is being calculated (Symmetry block 3, perturbation 2) The first-order density matrix is being calculated (Symmetry block 1, perturbation 1) The first-order density matrix is being calculated (Symmetry block 2, perturbation 1) The first-order density matrix is being calculated (Symmetry block 3, perturbation 1) The second-order density matrix is being calculated (Symmetry block 3) The second-order density matrix is being calculated (Symmetry block 3) 1.942332983492358E-005 7.415384867458646E-004 -4.800446073682936E-003 7.415384867458646E-004 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0.546992362904284 0.317517156090943 -0.118537238600761 -0.294360863141092 2.738640367170841E-002 3.843220105781023E-002 -2.96721026405972 -1.42748771698178 1.33507701894950 -0.431066125007145 3.692043411188847E-002 -7.403483511551923E-002 5.513069985478921E-002 The first-order density matrix is being calculated (Symmetry block 3, perturbation 2) Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 12 iterations. U*G(pq,rs) contribution is being calculated (Symmetry block 3, perturbation 2) CCSD contribution to Raman intensities 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.531266761877309 0.000000000000000 1.531266761877309 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.531266761877309 0.000000000000000 -1.531266761877309 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 CCSD contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0556039444 -0.0556039444 CCSD contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0628430697 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time : 0.2300 seconds. 1 seconds walltime passed in runit xsdcc 0 GETMEM: Allocated 1144 MB of memory in. CCSD MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xanti 0 GETMEM: Allocated 1144 MB of memory in. CCSD MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xbcktrn 0 GETMEM: Allocated 1144 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. 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: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 2 -------------------- Nuclear charge: 5 Number of symmetry independent atoms: 1 Highest orbital type: d 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 H #1 x 0 3 0 0 H #1 y 0 0 5 0 H #1 z 1 0 0 0 B #2 x 0 4 0 0 B #2 y 0 0 6 0 B #2 z 2 0 0 0 Cartesian Coordinates --------------------- Total number of coordinates: 6 1 H #1 x 0.0000000000 2 y 0.0000000000 3 z 2.1650787220 4 B #2 x 0.0000000000 5 y 0.0000000000 6 z -0.1981978390 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry 1 1 H #1 z 3 2 B #2 z 6 Symmetry 2 3 H #1 x 1 4 B #2 x 4 Symmetry 3 5 H #1 y 2 6 B #2 y 5 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 18 7 7 2 Symmetry 1 1 H #1 s 1 2 H #1 s 2 3 H #1 s 3 4 H #1 z 8 5 H #1 z 9 6 B #2 s 10 7 B #2 s 11 8 B #2 s 12 9 B #2 s 13 10 B #2 z 20 11 B #2 z 21 12 B #2 z 22 13 B #2 xx 23 14 B #2 xx 24 15 B #2 yy 29 16 B #2 yy 30 17 B #2 zz 33 18 B #2 zz 34 Symmetry 2 19 H #1 x 4 20 H #1 x 5 21 B #2 x 14 22 B #2 x 15 23 B #2 x 16 24 B #2 xz 27 25 B #2 xz 28 Symmetry 3 26 H #1 y 6 27 H #1 y 7 28 B #2 y 17 29 B #2 y 18 30 B #2 y 19 31 B #2 yz 31 32 B #2 yz 32 Symmetry 4 33 B #2 xy 25 34 B #2 xy 26 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. Nuclear repulsion gradient -------------------------- H #1 z -0.8952429487 B #2 z 0.8952429487 H #1 0.0000000000 0.0000000000 -0.8952429487 B #2 0.0000000000 0.0000000000 0.8952429487 Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ H #1 z 0.0000000000 B #2 z 0.0000000000 H #1 0.0000000000 -0.0088973256 0.0000000000 B #2 0.0000000000 0.0088973256 0.0000000000 Evaluation of 2e integral derivatives required 0.04 seconds. contribution to Hessian 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0088973256 0.0088973256 cpu in psphcrt 1.999999955296516E-002 cpu in intexp 0.000000000000000E+000 cpu in dfock 0.000000000000000E+000 cpu in drsym2 0.000000000000000E+000 cpu in dplunk 0.000000000000000E+000 @CHECKOUT-I, Total execution time : 0.0400 seconds. 0 seconds walltime passed in runit xvdint 0 GETMEM: Allocated 1144 MB of memory in. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xanti 0 GETMEM: Allocated 1144 MB of memory in. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xbcktrn 0 GETMEM: Allocated 1144 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. 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: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 2 -------------------- Nuclear charge: 5 Number of symmetry independent atoms: 1 Highest orbital type: d 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 H #1 x 0 3 0 0 H #1 y 0 0 5 0 H #1 z 1 0 0 0 B #2 x 0 4 0 0 B #2 y 0 0 6 0 B #2 z 2 0 0 0 Cartesian Coordinates --------------------- Total number of coordinates: 6 1 H #1 x 0.0000000000 2 y 0.0000000000 3 z 2.1650787220 4 B #2 x 0.0000000000 5 y 0.0000000000 6 z -0.1981978390 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry 1 1 H #1 z 3 2 B #2 z 6 Symmetry 2 3 H #1 x 1 4 B #2 x 4 Symmetry 3 5 H #1 y 2 6 B #2 y 5 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 18 7 7 2 Symmetry 1 1 H #1 s 1 2 H #1 s 2 3 H #1 s 3 4 H #1 z 8 5 H #1 z 9 6 B #2 s 10 7 B #2 s 11 8 B #2 s 12 9 B #2 s 13 10 B #2 z 20 11 B #2 z 21 12 B #2 z 22 13 B #2 xx 23 14 B #2 xx 24 15 B #2 yy 29 16 B #2 yy 30 17 B #2 zz 33 18 B #2 zz 34 Symmetry 2 19 H #1 x 4 20 H #1 x 5 21 B #2 x 14 22 B #2 x 15 23 B #2 x 16 24 B #2 xz 27 25 B #2 xz 28 Symmetry 3 26 H #1 y 6 27 H #1 y 7 28 B #2 y 17 29 B #2 y 18 30 B #2 y 19 31 B #2 yz 31 32 B #2 yz 32 Symmetry 4 33 B #2 xy 25 34 B #2 xy 26 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. Nuclear repulsion gradient -------------------------- H #1 z -0.8952429487 B #2 z 0.8952429487 H #1 0.0000000000 0.0000000000 -0.8952429487 B #2 0.0000000000 0.0000000000 0.8952429487 1-el contribution to polarizability derivatives ------------------------------------------------ Exx Exy Exz Eyy Eyz Ezz H #1 x 0.000000 0.000000 -0.159389 0.000000 0.000000 0.000000 H #1 y 0.000000 0.000000 0.000000 0.000000 -0.159389 0.000000 H #1 z 2.844245 0.000000 0.000000 2.844245 0.000000 8.546938 B #2 x 0.000000 0.000000 0.159389 0.000000 0.000000 0.000000 B #2 y 0.000000 0.000000 0.000000 0.000000 0.159389 0.000000 B #2 z -2.844245 0.000000 0.000000 -2.844245 0.000000 -8.546938 Evaluation of 1e integral derivatives required 0.00 seconds. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0 seconds walltime passed in runit xvdint 0 GETMEM: Allocated 1144 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. 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: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 2 -------------------- Nuclear charge: 5 Number of symmetry independent atoms: 1 Highest orbital type: d 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 H #1 x 0 3 0 0 H #1 y 0 0 5 0 H #1 z 1 0 0 0 B #2 x 0 4 0 0 B #2 y 0 0 6 0 B #2 z 2 0 0 0 Cartesian Coordinates --------------------- Total number of coordinates: 6 1 H #1 x 0.0000000000 2 y 0.0000000000 3 z 2.1650787220 4 B #2 x 0.0000000000 5 y 0.0000000000 6 z -0.1981978390 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry 1 1 H #1 z 3 2 B #2 z 6 Symmetry 2 3 H #1 x 1 4 B #2 x 4 Symmetry 3 5 H #1 y 2 6 B #2 y 5 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 18 7 7 2 Symmetry 1 1 H #1 s 1 2 H #1 s 2 3 H #1 s 3 4 H #1 z 8 5 H #1 z 9 6 B #2 s 10 7 B #2 s 11 8 B #2 s 12 9 B #2 s 13 10 B #2 z 20 11 B #2 z 21 12 B #2 z 22 13 B #2 xx 23 14 B #2 xx 24 15 B #2 yy 29 16 B #2 yy 30 17 B #2 zz 33 18 B #2 zz 34 Symmetry 2 19 H #1 x 4 20 H #1 x 5 21 B #2 x 14 22 B #2 x 15 23 B #2 x 16 24 B #2 xz 27 25 B #2 xz 28 Symmetry 3 26 H #1 y 6 27 H #1 y 7 28 B #2 y 17 29 B #2 y 18 30 B #2 y 19 31 B #2 yz 31 32 B #2 yz 32 Symmetry 4 33 B #2 xy 25 34 B #2 xy 26 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. Nuclear repulsion gradient -------------------------- H #1 z -0.8952429487 B #2 z 0.8952429487 H #1 0.0000000000 0.0000000000 -0.8952429487 B #2 0.0000000000 0.0000000000 0.8952429487 Kinetic energy integral gradient -------------------------------- H #1 z -0.2901999216 B #2 z 0.2901999216 H #1 0.0000000000 0.0000000000 -0.2901999216 B #2 0.0000000000 0.0000000000 0.2901999216 Nuclear attraction integral gradient ------------------------------------ H #1 z 2.2612154630 B #2 z -2.2612154630 H #1 0.0000000000 0.0000000000 2.2612154630 B #2 0.0000000000 0.0000000000 -2.2612154630 Reorthonormalization gradient ----------------------------- H #1 z -0.1286268306 B #2 z 0.1286268306 H #1 0.0000000000 0.0000000000 -0.1286268306 B #2 0.0000000000 0.0000000000 0.1286268306 Kinetic energy integral Hessian ------------------------------- Symmetry 1 H #1 z B #2 z H #1 z 0.082837 B #2 z -0.082837 0.082837 Symmetry 2 H #1 x B #2 x H #1 x -0.188586 B #2 x 0.188586 -0.188586 Symmetry 3 H #1 y B #2 y H #1 y -0.188586 B #2 y 0.188586 -0.188586 H #1 x H #1 y H #1 z B #2 x B #2 y B #2 z H #1 x -0.188586 H #1 y 0.000000 -0.188586 H #1 z 0.000000 0.000000 0.082837 B #2 x 0.188586 0.000000 0.000000 -0.188586 B #2 y 0.000000 0.188586 0.000000 0.000000 -0.188586 B #2 z 0.000000 0.000000 -0.082837 0.000000 0.000000 0.082837 Nuclear attraction integral Hessian ----------------------------------- Symmetry 1 H #1 z B #2 z H #1 z -0.770598 B #2 z 0.770598 -0.770598 Symmetry 2 H #1 x B #2 x H #1 x 1.401351 B #2 x -1.401351 1.401351 Symmetry 3 H #1 y B #2 y H #1 y 1.401351 B #2 y -1.401351 1.401351 H #1 x H #1 y H #1 z B #2 x B #2 y B #2 z H #1 x 1.401351 H #1 y 0.000000 1.401351 H #1 z 0.000000 0.000000 -0.770598 B #2 x -1.401351 0.000000 0.000000 1.401351 B #2 y 0.000000 -1.401351 0.000000 0.000000 1.401351 B #2 z 0.000000 0.000000 0.770598 0.000000 0.000000 -0.770598 Highest order reorthonormalization Hessian ------------------------------------------ Symmetry 1 H #1 z B #2 z H #1 z 0.007822 B #2 z -0.007822 0.007822 Symmetry 2 H #1 x B #2 x H #1 x -0.057862 B #2 x 0.057862 -0.057862 Symmetry 3 H #1 y B #2 y H #1 y -0.057862 B #2 y 0.057862 -0.057862 H #1 x H #1 y H #1 z B #2 x B #2 y B #2 z H #1 x -0.057862 H #1 y 0.000000 -0.057862 H #1 z 0.000000 0.000000 0.007822 B #2 x 0.057862 0.000000 0.000000 -0.057862 B #2 y 0.000000 0.057862 0.000000 0.000000 -0.057862 B #2 z 0.000000 0.000000 -0.007822 0.000000 0.000000 0.007822 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.65989703 -1.67729123 Conversion factor used: 1 a.u. = 2.54174691 Debye Electronic contributions to static part of dipole moment derivatives -------------------------------------------------------------------- Total dipole moment derivatives ------------------------------- Symmetry 1 Ez H #1 z -0.46413279 B #2 z -5.53586721 Symmetry 2 Ex H #1 x -0.91897268 B #2 x -5.08102732 Symmetry 3 Ey H #1 y -0.91897268 B #2 y -5.08102732 Ex Ey Ez H #1 x -0.918973 0.000000 0.000000 H #1 y 0.000000 -0.918973 0.000000 H #1 z 0.000000 0.000000 -0.464133 B #2 x -5.081027 0.000000 0.000000 B #2 y 0.000000 -5.081027 0.000000 B #2 z 0.000000 0.000000 -5.535867 Evaluation of 1e integral derivatives required 0.01 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.01 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ H #1 z -0.9471457620 B #2 z 0.9471457620 H #1 0.0000000000 0.0000000000 -0.9471457620 B #2 0.0000000000 0.0000000000 0.9471457620 Two-electron integral Hessian ----------------------------- Symmetry 1 H #1 z B #2 z H #1 z -0.100596 B #2 z 0.100596 -0.100596 Symmetry 2 H #1 x B #2 x H #1 x -0.674967 B #2 x 0.674967 -0.674967 Symmetry 3 H #1 y B #2 y H #1 y -0.674967 B #2 y 0.674967 -0.674967 H #1 x H #1 y H #1 z B #2 x B #2 y B #2 z H #1 x -0.674967 H #1 y 0.000000 -0.674967 H #1 z 0.000000 0.000000 -0.100596 B #2 x 0.674967 0.000000 0.000000 -0.674967 B #2 y 0.000000 0.674967 0.000000 0.000000 -0.674967 B #2 z 0.000000 0.000000 0.100596 0.000000 0.000000 -0.100596 Evaluation of 2e integral derivatives required 0.08 seconds. Molecular gradient ------------------ H #1 z 0.0000000000 B #2 z 0.0000000000 H #1 0.0000000000 0.0000000000 0.0000000000 B #2 0.0000000000 0.0000000000 0.0000000000 Molecular gradient norm 0.362E-13 Molecular hessian ----------------- Symmetry 1 H #1 z B #2 z H #1 z 0.190873 B #2 z -0.190873 0.190873 Symmetry 2 H #1 x B #2 x H #1 x 0.000000 B #2 x 0.000000 0.000000 Symmetry 3 H #1 y B #2 y H #1 y 0.000000 B #2 y 0.000000 0.000000 H #1 x H #1 y H #1 z B #2 x B #2 y B #2 z H #1 x 0.000000 H #1 y 0.000000 0.000000 H #1 z 0.000000 0.000000 0.190873 B #2 x 0.000000 0.000000 0.000000 0.000000 B #2 y 0.000000 0.000000 0.000000 0.000000 0.000000 B #2 z 0.000000 0.000000 -0.190873 0.000000 0.000000 0.190873 Total dipole moment ------------------- au Debye z 0.51419250 1.30694720 Conversion factor used: 1 a.u. = 2.54174691 Debye Total dipole moment derivatives ------------------------------- Symmetry 1 Ez H #1 z -0.63536426 B #2 z 0.63536426 Symmetry 2 Ex H #1 x 0.21757610 B #2 x -0.21757610 Symmetry 3 Ey H #1 y 0.21757610 B #2 y -0.21757610 Ex Ey Ez H #1 x 0.217576 0.000000 0.000000 H #1 y 0.000000 0.217576 0.000000 H #1 z 0.000000 0.000000 -0.635364 B #2 x -0.217576 0.000000 0.000000 B #2 y 0.000000 -0.217576 0.000000 B #2 z 0.000000 0.000000 0.635364 cpu in psphcrt 1.000000163912773E-002 cpu in intexp 9.999997913837433E-003 cpu in dfock 0.000000000000000E+000 cpu in drsym2 0.000000000000000E+000 cpu in dplunk 0.000000000000000E+000 @CHECKOUT-I, Total execution time : 0.0900 seconds. 0 seconds walltime passed in runit xvdint 0 Used masses (in AMU) in vibrational analysis: 1.007825035 11.009305400 in aces2 orientation Normal Coordinate Analysis ---------------------------------------------------------------- Irreducible Harmonic Infrared Type Representation Frequency Intensity ---------------------------------------------------------------- (cm-1) (km/mol) ---------------------------------------------------------------- ---- 0.0000i 0.0000 TRANSLATION ---- 0.0000 0.0000 TRANSLATION ---- 0.0000 0.0000 TRANSLATION ---- 0.0452 49.9832 ROTATION ---- 0.0452 49.9832 ROTATION SG+ 2337.2430 426.2330 VIBRATION ---------------------------------------------------------------- Normal Coordinate Analysis: Raman ---------------------------------------------------------------- Irreducible Harmonic Raman Depolarization Type Representation Frequency Activity Ratio ---------------------------------------------------------------- (cm-1) (ang**4/amu) ---------------------------------------------------------------- ---- 0.0000i 0.0000 0.3436 TRANSLATION ---- 0.0000 0.0000 0.7500 TRANSLATION ---- 0.0000 0.0000 0.7500 TRANSLATION ---- 0.0452 3.3567 0.7500 ROTATION ---- 0.0452 3.3567 0.7500 ROTATION SG+ 2337.2430 215.1146 0.5633 VIBRATION ---------------------------------------------------------------- Normal Coordinates SG+ 2337.24 VIBRATION H 0.000 0.0000 0.9571 B 0.000 0.0000 -0.2896 Gradient vector in normal coordinate representation ---------------------------------------------------------- i W(I) dE/dQ(i) dE/dq dE/dq [dE/dQ(i)]/w(i) (cm-1) (eV) (relative) ---------------------------------------------------------- 6 2337.24 0.0000000000 0.000 0.000000 0.0000000000 ---------------------------------------------------------- Normal modes in internal coordinates --------------------------------------------------------------------------- 0.000 0.000 0.000 0.045 0.045 --------------------------------------------------------------------------- R 0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- ---------------------------------------------------------------- Dipole Moment Function (Normal Coordinate Basis) ---------------------------------------------------------------- Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ ---------------------------------------------------------------- Q6 SG+ 0.000000 0.000000 -0.661227 ---------------------------------------------------------------- --------------------------------------------------------------------------- ------------------------------------------------------------ Parameter (MHz) (CM-1) ------------------------------------------------------------ R6 0.000000E+00 0.000000E+00 R5 0.000000E+00 0.000000E+00 SI 0.100000E+81 A-reduced centrifugal distortion parameters DJ 0.000000E+00 0.000000E+00 DK 0.000000E+00 0.000000E+00 DJK 0.000000E+00 0.000000E+00 DELJ 0.000000E+00 0.000000E+00 DELK 0.000000E+00 0.000000E+00 DELJK 0.000000E+00 0.000000E+00 delJ 0.000000E+00 0.000000E+00 delK 0.000000E+00 0.000000E+00 S-reduced centrifugal distortion parameters DJ 0.000000E+00 0.000000E+00 DK 0.000000E+00 0.000000E+00 DJK 0.000000E+00 0.000000E+00 D1 0.000000E+00 0.000000E+00 D2 0.000000E+00 0.000000E+00 ------------------------------------------------------------ null vector returned from NORMAL Vibrational frequencies after rotational projection of Cartesian force constants: 1 0.0000i 2 0.0000i 3 0.0000 4 0.0000 5 0.0000 6 2337.2430 Zero-point vibrational energy: 3.3413 kcal/mol = 13.9798 kJ/mol. 0 seconds walltime passed in runit xjoda 0