************************************************************************* 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 and Biochemistry Institut für Physikalische Chemie University of Texas at Austin Universität Mainz Austin, TX 48792, USA D-55099 Mainz, Germany Mainz-Austin-Budapest-Version 2005 ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL CCSD [ 10] *** DERIV_LEV IDRLVL FIRST [ 1] *** 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 40000000 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 FINDIF [ 3] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 5 10-4 bohr POINTS IGRDFD 0 *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM ON [ 0] *** BASIS IBASIS PVDZ [ 13] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB STANDARD [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD INTERNAL [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS ANGSTROM [ 0] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL GRADONLY [ 0] *** FD_IRREPS IFDIRR 1, 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 NONABELIAN [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** EOM_NONIT EOMNON OFF [ 0] *** GEO_ALGORIT IGEALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** SPINROTATIO ISRCON OFF [ 0] *** CIS_CONV ICISTL 5 *** ANH_STEPSIZ ICUBST 50000 x 10-6 SPIN_FLIP ISPFLP OFF [ 0] *** GRID IGRID OFF [ 0] *** DBOC IDBOC OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** ESTATE_LOCK IESLOC OFF [ 0] *** UNOS IUNOS OFF [ 0] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** RELATIVIST IRELAT OFF [ 0] *** FROZEN_CORE IFROCO OFF [ 0] *** EXCITATION IEXCIT 0 *** MRCC_INPUT IMRCC ON [ 1] *** GIAO IGIAO OFF [ 1] *** ------------------------------------------------------------------- 4 entries found in Z-matrix Job Title : Calculation of second derivatives at RHF-CCSD level using finite differences There are 4 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) -------------------------------------------------------------------------------- O O 1 R1 H 1 R2 2 A H 2 R2 1 A 3 D *Initial values for internal coordinates* Name Value R1 1.452888 R2 0.968860 A 99.544309 D 116.673817 -------------------------------------------------------------------------------- 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561975 0.8841090913 9.9898495110 Rotational constants (in MHz): 25523.0202833615 26504.9274741200 299488.1959528600 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 36.78434 a.u. *There are 4 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 4 parameters can have non-zero derivatives within the totally symmetric subspace: D [ 6] A [ 3] R2 [ 2] R1 [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. D [ 6] A [ 3] R2 [ 2] R1 [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 1.36793313 0.11526223 -0.05617832 O 8 -1.36793313 -0.11526223 -0.05617832 H 1 1.79947230 -1.39060408 0.89159063 H 1 -1.79947230 1.39060408 0.89159063 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O O H H [ 1] [ 2] [ 3] [ 4] O [ 1] 0.00000 O [ 2] 1.45289 0.00000 H [ 3] 0.96886 1.87520 0.00000 H [ 4] 1.87520 0.96886 2.40688 0.00000 Rotational constants (in cm-1): 9.9898495110 0.8841090913 0.8513561975 Rotational constants (in MHz): 299488.1959528607 26504.9274741200 25523.0202833615 There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 GETMEM: Allocated 152 MB of memory in. @SYMCOR-I, Full point group is dangerous! Abelian subgroup will be used. @CHRTABLE-I, There are 2 unique irreducible representations. @CHRTABLE-I, There are 2 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A 6.00 4.00 1.00 1.00 2 B 6.00 2.00 2.00 2.00 @SETPTS-I, FCM evaluation limited to the following symmetries : 1 Total number of calculations required : 8 Number of single-point energy calculations : 0 Number of energy gradient calculations : 8 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8512627701 0.8840083373 9.9898495187 Rotational constants (in MHz): 25520.2193992975 26501.9069474926 299488.1961840988 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 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 : 36.7828349081 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.33000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 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: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7828349081 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4535063707 0.4618985320D+01 largest error matrix element: 0.1880043376D+01 norm of error vector: 0.7744450705D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7171292890 0.4337365775D+01 largest error matrix element: 0.1474133795D+01 norm of error vector: 0.6997426136D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1485351039 0.4219359495D+01 largest error matrix element: -0.1128246346D+01 norm of error vector: 0.4957329196D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9642786346 0.1628270758D+01 largest error matrix element: 0.7128083514D+00 norm of error vector: 0.2946745443D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5856973696 0.6889660069D+00 largest error matrix element: 0.3540447192D+00 norm of error vector: 0.1491700769D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371613549 0.4264279826D+00 largest error matrix element: 0.1905612896D+00 norm of error vector: 0.7216243319D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731364526 0.1775949980D+00 largest error matrix element: -0.8501969157D-01 norm of error vector: 0.3450158961D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835819067 0.6632280997D-01 largest error matrix element: 0.8030608264D-03 norm of error vector: 0.4294217304D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835890283 0.1006698477D-02 largest error matrix element: -0.4563090679D-03 norm of error vector: 0.1467182069D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835900867 0.6639625918D-03 largest error matrix element: 0.1885366738D-03 norm of error vector: 0.4254954287D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835901879 0.2923488024D-03 largest error matrix element: -0.7478964380D-04 norm of error vector: 0.1601764830D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835902061 0.1568004447D-03 largest error matrix element: -0.1542776174D-04 norm of error vector: 0.4342029864D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835902073 0.3381148870D-04 largest error matrix element: 0.2732312511D-05 norm of error vector: 0.8585853466D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835902073 0.6709882599D-05 largest error matrix element: -0.4245910356D-06 norm of error vector: 0.1910832800D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835902073 0.4825167875D-06 largest error matrix element: 0.8988154943D-07 norm of error vector: 0.5361044210D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835902073 0.1841471877D-06 largest error matrix element: -0.1991247655D-07 norm of error vector: 0.8720630620D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835902073 0.2131208063D-07 largest error matrix element: 0.6064348611D-08 norm of error vector: 0.2966050008D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835902073 0.6409372588D-08 largest error matrix element: 0.2307739315D-08 norm of error vector: 0.9411884924D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835902073 0.3397430212D-08 largest error matrix element: 0.8442336798D-09 norm of error vector: 0.2214951414D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835902073 0.1293732871D-08 largest error matrix element: 0.3215029999D-09 norm of error vector: 0.7088082837D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835902073 0.4734198866D-09 largest error matrix element: 0.1375267174D-09 norm of error vector: 0.3091140189D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835902073 0.2663062201D-09 largest error matrix element: -0.3485053938D-10 norm of error vector: 0.9813521535D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835902073 0.7800481788D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243152286 -561.2207995561 A A (1) 2 20 -20.6240275914 -561.2129724868 B B (2) 3 2 -1.4677715899 -39.9404264396 A A (1) 4 21 -1.2067194533 -32.8367777991 B B (2) 5 22 -0.7035962601 -19.1459862439 B B (2) 6 3 -0.6994292565 -19.0325953707 A A (1) 7 4 -0.5988957175 -16.2969160274 A A (1) 8 5 -0.5120595822 -13.9339650763 A A (1) 9 23 -0.4749784496 -12.9249278013 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873839150 5.0990178057 A A (1) 11 24 0.1919161221 5.2223464532 B B (2) 12 25 0.3029443204 8.2436023600 B B (2) 13 26 0.8175613644 22.2471600880 B B (2) 14 7 0.8194753851 22.2992436706 A A (1) 15 27 1.1182846679 30.4303250058 B B (2) 16 8 1.1399008420 31.0185358824 A A (1) 17 9 1.1532094913 31.3806856427 A A (1) 18 28 1.2141519149 33.0390270372 B B (2) 19 29 1.2814020835 34.8690123215 B B (2) 20 10 1.3428215946 36.5403360371 A A (1) 21 30 1.4626386117 39.8007498436 B B (2) 22 11 1.5112281390 41.1229490560 A A (1) 23 31 1.6416335269 44.6714894681 B B (2) 24 12 1.6763346659 45.6157632919 A A (1) 25 13 1.9513887352 53.1004270491 A A (1) 26 32 2.0073692407 54.6237466684 B B (2) 27 14 2.4179935468 65.7974946849 A A (1) 28 33 2.4250949883 65.9907363341 B B (2) 29 15 2.7415711886 74.6025629188 A A (1) 30 16 2.7658684189 75.2637296473 A A (1) 31 34 2.8973976455 78.8428515196 B B (2) 32 17 3.2463090051 88.3372909734 A A (1) 33 35 3.2852264197 89.3962964359 B B (2) 34 36 3.4329918403 93.4172312692 B B (2) 35 18 3.5348375370 96.1886165363 A A (1) 36 37 3.8922193702 105.9135512039 B B (2) 37 19 3.9352517553 107.0845316372 A A (1) 38 38 4.2341951385 115.2192620596 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243152 1 20 2.7658684 1 2 -1.4677716 1 21 3.2463090 1 3 -0.6994293 1 22 3.5348375 1 4 -0.5988957 1 23 3.9352518 1 5 -0.5120596 1 24 0.1919161 2 6 -20.6240276 2 25 0.3029443 2 7 -1.2067195 2 26 0.8175614 2 8 -0.7035963 2 27 1.1182847 2 9 -0.4749784 2 28 1.2141519 2 10 0.1873839 1 29 1.2814021 2 11 0.8194754 1 30 1.4626386 2 12 1.1399008 1 31 1.6416335 2 13 1.1532095 1 32 2.0073692 2 14 1.3428216 1 33 2.4250950 2 15 1.5112281 1 34 2.8973976 2 16 1.6763347 1 35 3.2852264 2 17 1.9513887 1 36 3.4329918 2 18 2.4179935 1 37 3.8922194 2 19 2.7415712 1 38 4.2341951 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 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 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783590207324 a.u. E2(AA) = -0.050040605728 a.u. E2(AB) = -0.291234807372 a.u. E2(TOT) = -0.391316018829 a.u. Total MBPT(2) energy = -151.174906226153 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02517 [ 4 4 24 25] 0.02517 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02120 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794140530. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02517 [ 4 4 24 25] 0.02517 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02120 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794140530. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500406 a.u. The AB contribution to the correlation energy is: -0.2912348 a.u. The total correlation energy is -0.391316018829 a.u. W(mnij) AB contribution = 0.0557076086 a.u. W(abef) AB contribution = 0.0618856825 a.u. W(mbej) AB contribution = -0.1462946163 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053789 0.0093872608 8 24 T2 AA 0.0000026634 0.0040770124 9 4 25 12 T2 AB 0.0000010827-0.0042147670 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446867 a.u. The AB contribution to the correlation energy is: -0.3035304 a.u. The total correlation energy is -0.392903783269 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93872608E-02. Largest element of DIIS residual : 0.93872608E-02. W(mnij) AB contribution = 0.0623302054 a.u. W(abef) AB contribution = 0.0685813107 a.u. W(mbej) AB contribution = -0.1748626964 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322166 0.0016149584 8 24 T2 AA 0.0000003379-0.0003135220 3 2 26 25 T2 AB 0.0000005303-0.0049368233 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442897 a.u. The AB contribution to the correlation energy is: -0.3137510 a.u. The total correlation energy is -0.402330357688 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49368233E-02. Largest element of DIIS residual : -0.49829694E-02. W(mnij) AB contribution = 0.0683804105 a.u. W(abef) AB contribution = 0.0753528762 a.u. W(mbej) AB contribution = -0.1951795067 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263081 0.0019469805 8 24 T2 AA 0.0000002783 0.0004777125 9 4 25 12 T2 AB 0.0000001703-0.0012726790 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437024 a.u. The AB contribution to the correlation energy is: -0.3161763 a.u. The total correlation energy is -0.403581055268 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19469805E-02. Largest element of DIIS residual : 0.13794435E-02. W(mnij) AB contribution = 0.0709108588 a.u. W(abef) AB contribution = 0.0781424006 a.u. W(mbej) AB contribution = -0.2047807603 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061057 0.0004494010 8 24 T2 AA 0.0000000460 0.0000694468 5 3 25 24 T2 AB 0.0000000460-0.0003132515 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434394 a.u. The AB contribution to the correlation energy is: -0.3179749 a.u. The total correlation energy is -0.404853774905 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44940099E-03. Largest element of DIIS residual : -0.25063203E-03. W(mnij) AB contribution = 0.0711783217 a.u. W(abef) AB contribution = 0.0784992367 a.u. W(mbej) AB contribution = -0.2059207112 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035644-0.0002524085 8 25 T2 AA 0.0000000110 0.0000257011 5 4 25 24 T2 AB 0.0000000121 0.0000904172 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433899 a.u. The AB contribution to the correlation energy is: -0.3181427 a.u. The total correlation energy is -0.404922560629 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25240852E-03. Largest element of DIIS residual : -0.19701451E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01035 [ 4 17 ]-0.00801 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353452090. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03875 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02175 [ 5 4 24 25] 0.02031 [ 4 5 25 24] 0.02031 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135799137. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712243779 a.u. W(abef) AB contribution = 0.0785691669 a.u. W(mbej) AB contribution = -0.2061288717 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013167-0.0000945949 8 25 T2 AA 0.0000000044-0.0000071469 4 3 25 24 T2 AB 0.0000000046 0.0000358153 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433827 a.u. The AB contribution to the correlation energy is: -0.3181690 a.u. The total correlation energy is -0.404934344984 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94594895E-04. Largest element of DIIS residual : -0.56199200E-04. W(mnij) AB contribution = 0.0712013746 a.u. W(abef) AB contribution = 0.0785472278 a.u. W(mbej) AB contribution = -0.2060536722 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006283-0.0000486378 9 24 T2 AA 0.0000000022-0.0000045111 4 3 25 24 T2 AB 0.0000000016 0.0000126787 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433865 a.u. The AB contribution to the correlation energy is: -0.3181591 a.u. The total correlation energy is -0.404932152431 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48637811E-04. Largest element of DIIS residual : 0.30502211E-04. W(mnij) AB contribution = 0.0712034951 a.u. W(abef) AB contribution = 0.0785495780 a.u. W(mbej) AB contribution = -0.2060566694 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002530 0.0000238888 9 25 T2 AA 0.0000000007-0.0000018094 4 3 25 24 T2 AB 0.0000000007 0.0000047446 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433874 a.u. The AB contribution to the correlation energy is: -0.3181577 a.u. The total correlation energy is -0.404932508330 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23888766E-04. Largest element of DIIS residual : 0.18502612E-04. W(mnij) AB contribution = 0.0712015850 a.u. W(abef) AB contribution = 0.0785467359 a.u. W(mbej) AB contribution = -0.2060482079 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001366 0.0000127781 9 25 T2 AA 0.0000000003-0.0000004734 4 3 25 24 T2 AB 0.0000000003-0.0000034376 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181570 a.u. The total correlation energy is -0.404932988139 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12778066E-04. Largest element of DIIS residual : 0.83935614E-05. W(mnij) AB contribution = 0.0712026099 a.u. W(abef) AB contribution = 0.0785478616 a.u. W(mbej) AB contribution = -0.2060514558 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071287 9 25 T2 AA 0.0000000002 0.0000003640 5 3 25 24 T2 AB 0.0000000002-0.0000016197 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181573 a.u. The total correlation energy is -0.404933028011 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71286956E-05. Largest element of DIIS residual : 0.28550404E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355139961. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135373143. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712024913 a.u. W(abef) AB contribution = 0.0785477008 a.u. W(mbej) AB contribution = -0.2060510896 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017470 9 25 T2 AA 0.0000000001 0.0000002205 5 3 25 24 T2 AB 0.0000000001-0.0000008985 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181574 a.u. The total correlation energy is -0.404933150300 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17470468E-05. Largest element of DIIS residual : 0.80139937E-06. W(mnij) AB contribution = 0.0712025850 a.u. W(abef) AB contribution = 0.0785479023 a.u. W(mbej) AB contribution = -0.2060516866 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005651 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001636 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933121218 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56506316E-06. Largest element of DIIS residual : -0.29260519E-06. W(mnij) AB contribution = 0.0712025433 a.u. W(abef) AB contribution = 0.0785478577 a.u. W(mbej) AB contribution = -0.2060515554 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001292 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000942 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933115539 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12917259E-06. Largest element of DIIS residual : -0.83957361E-07. W(mnij) AB contribution = 0.0712025234 a.u. W(abef) AB contribution = 0.0785478356 a.u. W(mbej) AB contribution = -0.2060514804 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933109950 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65233367E-07. Largest element of DIIS residual : 0.24597553E-07. W(mnij) AB contribution = 0.0712025144 a.u. W(abef) AB contribution = 0.0785478226 a.u. W(mbej) AB contribution = -0.2060514388 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933109348 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21395152E-07. Largest element of DIIS residual : 0.16334425E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355138218. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02202 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135376463. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712025141 a.u. W(abef) AB contribution = 0.0785478214 a.u. W(mbej) AB contribution = -0.2060514352 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 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933110345 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94825773E-08. Largest element of DIIS residual : 0.67391110E-08. W(mnij) AB contribution = 0.0712025157 a.u. W(abef) AB contribution = 0.0785478235 a.u. W(mbej) AB contribution = -0.2060514412 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933110710 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62462493E-08. Largest element of DIIS residual : 0.38648581E-08. W(mnij) AB contribution = 0.0712025165 a.u. W(abef) AB contribution = 0.0785478244 a.u. W(mbej) AB contribution = -0.2060514442 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 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111183 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23205380E-08. Largest element of DIIS residual : 0.14345128E-08. W(mnij) AB contribution = 0.0712025168 a.u. W(abef) AB contribution = 0.0785478248 a.u. W(mbej) AB contribution = -0.2060514457 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 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111264 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12806654E-08. Largest element of DIIS residual : 0.70554076E-09. W(mnij) AB contribution = 0.0712025169 a.u. W(abef) AB contribution = 0.0785478249 a.u. W(mbej) AB contribution = -0.2060514459 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 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111295 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.47034158E-09. Largest element of DIIS residual : -0.32285983E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355138344. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02202 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135376536. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712025168 a.u. W(abef) AB contribution = 0.0785478249 a.u. W(mbej) AB contribution = -0.2060514458 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111280 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20095558E-09. Largest element of DIIS residual : -0.75327599E-10. W(mnij) AB contribution = 0.0712025168 a.u. W(abef) AB contribution = 0.0785478248 a.u. W(mbej) AB contribution = -0.2060514456 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111266 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51801054E-10. Largest element of DIIS residual : -0.24021318E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111261 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391316018829 -151.174906226153 DIIS 1 -0.392903783269 -151.176493990593 DIIS 2 -0.402330357688 -151.185920565011 DIIS 3 -0.403581055268 -151.187171262592 DIIS 4 -0.404853774905 -151.188443982228 DIIS 5 -0.404922560629 -151.188512767952 DIIS 6 -0.404934344984 -151.188524552308 DIIS 7 -0.404932152431 -151.188522359755 DIIS 8 -0.404932508330 -151.188522715653 DIIS 9 -0.404932988139 -151.188523195462 DIIS 10 -0.404933028011 -151.188523235334 DIIS 11 -0.404933150300 -151.188523357624 DIIS 12 -0.404933121218 -151.188523328541 DIIS 13 -0.404933115539 -151.188523322862 DIIS 14 -0.404933109950 -151.188523317273 DIIS 15 -0.404933109348 -151.188523316671 DIIS 16 -0.404933110345 -151.188523317669 DIIS 17 -0.404933110710 -151.188523318033 DIIS 18 -0.404933111183 -151.188523318507 DIIS 19 -0.404933111264 -151.188523318587 DIIS 20 -0.404933111295 -151.188523318619 DIIS 21 -0.404933111280 -151.188523318604 DIIS 22 -0.404933111261 -151.188523318585 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.2300 seconds. in runit xvcc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0355138345. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02202 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3135376534. ----------------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0433703 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3181981 a.u. The total Lambda pseudoenergy is -0.404938586704 a.u. The AA contribution to the Lambda pseudoenergy is: -0.0433703 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3181981 a.u. The total Lambda pseudoenergy is -0.404938586704 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000292023-0.0015538719 8 24 L2 AA 0.0000004652-0.0005777847 5 4 27 25 L2 AB 0.0000002550 0.0021826720 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0422533 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3114764 a.u. The total Lambda pseudoenergy is -0.395983056666 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.21826720E-02. Largest element of DIIS residual : 0.21826720E-02. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000088193-0.0004379159 8 24 L2 AA 0.0000000616 0.0000710084 4 3 25 24 L2 AB 0.0000000470 0.0003978941 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423310 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3109478 a.u. The total Lambda pseudoenergy is -0.395609884562 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.43791587E-03. Largest element of DIIS residual : -0.30469209E-03. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000036546-0.0002875798 8 24 L2 AA 0.0000000253-0.0000243938 4 3 29 25 L2 AB 0.0000000193 0.0001678551 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423463 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3107002 a.u. The total Lambda pseudoenergy is -0.395392884103 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.28757978E-03. Largest element of DIIS residual : -0.22723197E-03. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000014440-0.0001201181 8 24 L2 AA 0.0000000089 0.0000113303 5 3 27 25 L2 AB 0.0000000062 0.0000377106 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423615 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105767 a.u. The total Lambda pseudoenergy is -0.395299649283 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.12011812E-03. Largest element of DIIS residual : 0.60219619E-04. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000006159 0.0000452376 9 24 L2 AA 0.0000000027-0.0000036039 9 3 25 12 L2 AB 0.0000000021-0.0000158677 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423680 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105533 a.u. The total Lambda pseudoenergy is -0.395289269800 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.45237622E-04. Largest element of DIIS residual : 0.30961235E-04. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01254 [ 4 14 ] 0.00903 [ 4 17 ]-0.00666 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 9 24 ]-0.00496 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00427 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0302163850. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05629 [ 3 3 25 25]-0.03691 [ 4 3 25 25]-0.03334 [ 3 4 25 25]-0.03334 [ 4 4 25 24] 0.03084 [ 4 4 24 25] 0.03084 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02293 [ 4 5 25 25]-0.02293 [ 9 9 12 12]-0.02187 [ 5 5 24 24]-0.02107 [ 4 4 24 24]-0.02089 [ 5 4 24 25] 0.01933 [ 4 5 25 24] 0.01933 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048594840. ----------------------------------------------------------------------------- After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000002540 0.0000202515 9 24 L2 AA 0.0000000010 0.0000015027 4 3 25 24 L2 AB 0.0000000007-0.0000065219 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105502 a.u. The total Lambda pseudoenergy is -0.395289121286 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.20251471E-04. Largest element of DIIS residual : -0.15392537E-04. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000001167-0.0000105109 9 25 L2 AA 0.0000000005 0.0000009886 9 4 25 12 L2 AB 0.0000000003-0.0000020402 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105509 a.u. The total Lambda pseudoenergy is -0.395289338405 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.10510942E-04. Largest element of DIIS residual : 0.66493140E-05. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000560-0.0000053839 9 25 L2 AA 0.0000000002 0.0000003508 4 3 25 24 L2 AB 0.0000000001 0.0000010863 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423690 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105517 a.u. The total Lambda pseudoenergy is -0.395289577811 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.53838648E-05. Largest element of DIIS residual : -0.33729416E-05. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000259-0.0000023038 9 25 L2 AA 0.0000000001-0.0000001091 9 3 25 12 L2 AB 0.0000000001 0.0000008622 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105519 a.u. The total Lambda pseudoenergy is -0.395289699755 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.23038360E-05. Largest element of DIIS residual : -0.10256557E-05. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000080-0.0000006710 8 25 L2 AA 0.0000000000-0.0000000508 9 5 25 12 L2 AB 0.0000000000 0.0000003701 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105519 a.u. The total Lambda pseudoenergy is -0.395289668651 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.67095256E-06. Largest element of DIIS residual : -0.30871445E-06. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01253 [ 4 14 ] 0.00903 [ 4 17 ]-0.00666 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00488 [ 9 26 ] 0.00442 [ 7 25 ]-0.00430 [ 4 20 ]-0.00426 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301946226. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05628 [ 3 3 25 25]-0.03692 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03083 [ 4 4 24 25] 0.03083 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02187 [ 5 5 24 24]-0.02108 [ 4 4 24 24]-0.02088 [ 5 4 24 25] 0.01933 [ 4 5 25 24] 0.01933 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048646253. ----------------------------------------------------------------------------- After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000024-0.0000002225 8 25 L2 AA 0.0000000000-0.0000000235 5 3 25 24 L2 AB 0.0000000000 0.0000000906 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289615662 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.22245081E-06. Largest element of DIIS residual : -0.11608247E-06. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000008-0.0000000705 8 25 L2 AA 0.0000000000-0.0000000065 5 3 25 24 L2 AB 0.0000000000-0.0000000237 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289602135 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.70525866E-07. Largest element of DIIS residual : -0.38866250E-07. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000003-0.0000000275 8 25 L2 AA 0.0000000000-0.0000000018 4 3 25 24 L2 AB 0.0000000000-0.0000000122 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289602330 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.27473890E-07. Largest element of DIIS residual : -0.12619867E-07. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000103 9 24 L2 AA 0.0000000000 0.0000000007 5 4 25 24 L2 AB 0.0000000000-0.0000000043 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289603637 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.10341748E-07. Largest element of DIIS residual : -0.97801883E-08. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000066 9 24 L2 AA 0.0000000000-0.0000000005 4 3 25 24 L2 AB 0.0000000000 0.0000000014 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289604137 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.65563531E-08. Largest element of DIIS residual : 0.43150294E-08. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01253 [ 4 14 ] 0.00903 [ 4 17 ]-0.00666 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00488 [ 9 26 ] 0.00442 [ 7 25 ]-0.00430 [ 4 20 ]-0.00426 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301946002. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05628 [ 3 3 25 25]-0.03692 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03083 [ 4 4 24 25] 0.03083 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02187 [ 5 5 24 24]-0.02108 [ 4 4 24 24]-0.02088 [ 5 4 24 25] 0.01933 [ 4 5 25 24] 0.01933 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048645390. ----------------------------------------------------------------------------- After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000-0.0000000038 9 24 L2 AA 0.0000000000-0.0000000003 4 3 25 24 L2 AB 0.0000000000 0.0000000006 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289604206 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.37795978E-08. Largest element of DIIS residual : -0.22708599E-08. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000017 9 25 L2 AA 0.0000000000-0.0000000001 4 3 25 24 L2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289604179 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.17298944E-08. Largest element of DIIS residual : 0.11694748E-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 0.0000000008 9 25 L2 AA 0.0000000000 0.0000000000 9 3 25 12 L2 AB 0.0000000000-0.0000000002 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289604168 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.80207455E-09. Largest element of DIIS residual : 0.21989062E-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 0.0000000002 9 25 L2 AA 0.0000000000 0.0000000000 5 3 25 24 L2 AB 0.0000000000-0.0000000001 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289604180 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.23395825E-09. Largest element of DIIS residual : 0.10597434E-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 0.0000000001 8 25 L2 AA 0.0000000000 0.0000000000 9 5 25 12 L2 AB 0.0000000000 0.0000000000 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289604183 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.73960431E-10. Largest element of DIIS residual : 0.41652875E-10. Amplitude equations converged in 20 iterations. The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105518 a.u. The total Lambda pseudoenergy is -0.395289604194 a.u. s1 after singles, spin case 1 : 0.997859566666354 The AA contribution to the Lambda pseudoenergy is: 0.0000000 a.u. = 0.884332599191. A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.5100 seconds. in runit xlambda 0 GETMEM: Allocated 152 MB of memory in. CCSD density and intermediates are calculated. The iterative expansion of D(ai) converged after 15 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99993 1.99992 1.98562 1.98039 1.97571 1.97285 1.96475 1.96257 1.93097 0.06643 0.02668 0.02668 0.01798 0.01590 0.01078 0.00966 0.00582 0.00537 0.00536 0.00473 0.00464 0.00434 0.00426 0.00391 0.00309 0.00276 0.00270 0.00102 0.00098 0.00070 0.00067 0.00063 0.00062 0.00058 0.00045 0.00040 0.00009 0.00006 Trace of density matrix : 18.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.3000 seconds. in runit xdens 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xanti 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xbcktrn 0 GETMEM: Allocated 152 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 1 symmetry operations Rotation about the Z-axis Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 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 Atomic type number 2 -------------------- 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 Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 O #1 x 1 7 O #1 y 2 8 O #1 z 3 9 H #2 x 4 10 H #2 y 5 11 H #2 z 6 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 O #1 1 x 1.3680224088 2 y 0.1152550228 3 z -0.0561783156 4 O #1 2 x -1.3680224088 5 y -0.1152550228 6 z -0.0561783156 7 H #2 1 x 1.7994649713 8 y -1.3906135581 9 z 0.8915906343 10 H #2 2 x -1.7994649713 11 y 1.3906135581 12 z 0.8915906343 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 6 Symmetry 1 1 O #1 x 1 - 4 2 O #1 y 2 - 5 3 O #1 z 3 + 6 4 H #2 x 7 - 10 5 H #2 y 8 - 11 6 H #2 z 9 + 12 Symmetry 2 7 O #1 x 1 + 4 8 O #1 y 2 + 5 9 O #1 z 3 - 6 10 H #2 x 7 + 10 11 H #2 y 8 + 11 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 20 20 Symmetry 1 1 O #1 s 1 + 2 2 O #1 s 3 + 4 3 O #1 s 5 + 6 4 O #1 x 7 - 8 5 O #1 x 9 - 10 6 O #1 y 11 - 12 7 O #1 y 13 - 14 8 O #1 z 15 + 16 9 O #1 z 17 + 18 10 O #1 xx 19 + 20 11 O #1 xy 21 + 22 12 O #1 xz 23 - 24 13 O #1 yy 25 + 26 14 O #1 yz 27 - 28 15 O #1 zz 29 + 30 16 H #2 s 31 + 32 17 H #2 s 33 + 34 18 H #2 x 35 - 36 19 H #2 y 37 - 38 20 H #2 z 39 + 40 Symmetry 2 21 O #1 s 1 - 2 22 O #1 s 3 - 4 23 O #1 s 5 - 6 24 O #1 x 7 + 8 25 O #1 x 9 + 10 26 O #1 y 11 + 12 27 O #1 y 13 + 14 28 O #1 z 15 - 16 29 O #1 z 17 - 18 30 O #1 xx 19 - 20 31 O #1 xy 21 - 22 32 O #1 xz 23 + 24 33 O #1 yy 25 - 26 34 O #1 yz 27 + 28 35 O #1 zz 29 - 30 36 H #2 s 31 - 32 37 H #2 s 33 - 34 38 H #2 x 35 + 36 39 H #2 y 37 + 38 40 H #2 z 39 - 40 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 7 perturbation 2 in 2 (y-translation) perturbation number: 8 perturbation 3 in 1 (z-translation) perturbation number: 3 relation for x-direction : 1 = - ( 4 ) relation for y-direction : 2 = - ( 5 ) relation for z-direction : 3 = - ( 6 ) 6 6 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 x -16.9323129432 O #1 y -4.8927285906 O #1 z 2.8116736316 H #2 x -2.3401491912 H #2 y 4.4435827090 H #2 z -2.8116736316 O #1 1 -8.4661564716 -2.4463642953 1.4058368158 O #1 2 8.4661564716 2.4463642953 1.4058368158 H #2 1 -1.1700745956 2.2217913545 -1.4058368158 H #2 2 1.1700745956 -2.2217913545 -1.4058368158 Kinetic energy integral gradient -------------------------------- O #1 x -0.1071282282 O #1 y -1.1830521795 O #1 z 0.7399336317 H #2 x -0.3412642311 H #2 y 1.1755275905 H #2 z -0.7399336317 O #1 1 -0.0535641141 -0.5915260897 0.3699668158 O #1 2 0.0535641141 0.5915260897 0.3699668158 H #2 1 -0.1706321155 0.5877637953 -0.3699668158 H #2 2 0.1706321155 -0.5877637953 -0.3699668158 Nuclear attraction integral gradient ------------------------------------ O #1 x 31.4246356130 O #1 y 13.8856413917 O #1 z -8.0508069558 H #2 x 5.2608949091 H #2 y -12.7032441584 H #2 z 8.0508069558 O #1 1 15.7123178065 6.9428206959 -4.0254034779 O #1 2 -15.7123178065 -6.9428206959 -4.0254034779 H #2 1 2.6304474545 -6.3516220792 4.0254034779 H #2 2 -2.6304474545 6.3516220792 4.0254034779 Reorthonormalization gradient ----------------------------- O #1 x -0.2529155550 O #1 y -0.6502753206 O #1 z 0.3784822116 H #2 x -0.1436894640 H #2 y 0.5968061716 H #2 z -0.3784822116 O #1 1 -0.1264577775 -0.3251376603 0.1892411058 O #1 2 0.1264577775 0.3251376603 0.1892411058 H #2 1 -0.0718447320 0.2984030858 -0.1892411058 H #2 2 0.0718447320 -0.2984030858 -0.1892411058 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.18861376 -0.47941279 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.04 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ O #1 x -14.1321817483 O #1 y -7.1596008663 O #1 z 4.1207288854 H #2 x -2.4357957799 H #2 y 6.4873486457 H #2 z -4.1207288854 O #1 1 -7.0660908741 -3.5798004332 2.0603644427 O #1 2 7.0660908741 3.5798004332 2.0603644427 H #2 1 -1.2178978900 3.2436743228 -2.0603644427 H #2 2 1.2178978900 -3.2436743228 -2.0603644427 Evaluation of 2e integral derivatives required 0.67 seconds. Molecular gradient ------------------ O #1 x 0.0000971383 O #1 y -0.0000155652 O #1 z 0.0000114045 H #2 x -0.0000037571 H #2 y 0.0000209584 H #2 z -0.0000114045 O #1 1 0.0000485692 -0.0000077826 0.0000057022 O #1 2 -0.0000485692 0.0000077826 0.0000057022 H #2 1 -0.0000018785 0.0000104792 -0.0000057022 H #2 2 0.0000018785 -0.0000104792 -0.0000057022 Molecular gradient norm 0.102E-03 Total dipole moment ------------------- au Debye z 0.69571446 1.76834615 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 4.00000661611557D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.7000 seconds. in runit xvdint 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8514496394 0.8842098615 9.9898495187 Rotational constants (in MHz): 25525.8216017804 26507.9484910515 299488.1961841389 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 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 : 36.7858380137 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.010 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7858380137 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4530125900 0.4618922847D+01 largest error matrix element: 0.1880016924D+01 norm of error vector: 0.7744533699D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7158675671 0.4337313010D+01 largest error matrix element: -0.1474226226D+01 norm of error vector: 0.6998115706D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1480102797 0.4219459173D+01 largest error matrix element: -0.1128174010D+01 norm of error vector: 0.4957774839D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9638038986 0.1628530179D+01 largest error matrix element: -0.7129252153D+00 norm of error vector: 0.2947539382D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5855495823 0.6891239767D+00 largest error matrix element: -0.3541390119D+00 norm of error vector: 0.1492285170D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371268545 0.4266093580D+00 largest error matrix element: -0.1906458066D+00 norm of error vector: 0.7219756874D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731357630 0.1776714933D+00 largest error matrix element: 0.8505911397D-01 norm of error vector: 0.3452101590D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835930190 0.6636075798D-01 largest error matrix element: -0.8065797859D-03 norm of error vector: 0.4301082598D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836001693 0.1008814127D-02 largest error matrix element: 0.4581582425D-03 norm of error vector: 0.1470826735D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836012336 0.6669950260D-03 largest error matrix element: 0.1891342247D-03 norm of error vector: 0.4266638794D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836013354 0.2934013255D-03 largest error matrix element: 0.7494453221D-04 norm of error vector: 0.1605538016D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836013537 0.1571858187D-03 largest error matrix element: -0.1541504637D-04 norm of error vector: 0.4345637737D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836013548 0.3377242845D-04 largest error matrix element: -0.2729747018D-05 norm of error vector: 0.8587433163D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836013549 0.6702046865D-05 largest error matrix element: -0.4245231573D-06 norm of error vector: 0.1910739175D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836013549 0.4825701988D-06 largest error matrix element: 0.9002917101D-07 norm of error vector: 0.5365909599D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836013549 0.1844376844D-06 largest error matrix element: 0.1994051193D-07 norm of error vector: 0.8740661634D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836013549 0.2134050682D-07 largest error matrix element: -0.6053932405D-08 norm of error vector: 0.2971188736D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836013549 0.6419024645D-08 largest error matrix element: -0.2324985689D-08 norm of error vector: 0.9444015733D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836013549 0.3427988768D-08 largest error matrix element: -0.8491924702D-09 norm of error vector: 0.2226584301D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836013549 0.1304545798D-08 largest error matrix element: 0.3222785536D-09 norm of error vector: 0.7108587331D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836013549 0.4750689078D-09 largest error matrix element: 0.1377098196D-09 norm of error vector: 0.3097848025D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836013549 0.2666104976D-09 largest error matrix element: 0.3490698622D-10 norm of error vector: 0.9835957385D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836013549 0.7813919650D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6242966945 -561.2202952138 A A (1) 2 20 -20.6240089157 -561.2124642908 B B (2) 3 2 -1.4678427077 -39.9423616689 A A (1) 4 21 -1.2066730545 -32.8355152144 B B (2) 5 22 -0.7036116385 -19.1464047163 B B (2) 6 3 -0.6994637672 -19.0335344633 A A (1) 7 4 -0.5989408081 -16.2981430158 A A (1) 8 5 -0.5120358807 -13.9333201227 A A (1) 9 23 -0.4749425834 -12.9239518229 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873836376 5.0990102570 A A (1) 11 24 0.1919437211 5.2230974673 B B (2) 12 25 0.3030590564 8.2467245124 B B (2) 13 26 0.8175443430 22.2466969081 B B (2) 14 7 0.8194629119 22.2989042566 A A (1) 15 27 1.1182917238 30.4305170080 B B (2) 16 8 1.1399263149 31.0192290403 A A (1) 17 9 1.1531842362 31.3799984092 A A (1) 18 28 1.2141534676 33.0390692875 B B (2) 19 29 1.2814116414 34.8692724078 B B (2) 20 10 1.3427860597 36.5393690747 A A (1) 21 30 1.4626310180 39.8005432063 B B (2) 22 11 1.5112208810 41.1227515544 A A (1) 23 31 1.6416526270 44.6720092130 B B (2) 24 12 1.6763529638 45.6162612083 A A (1) 25 13 1.9514191731 53.1012553133 A A (1) 26 32 2.0073970913 54.6245045295 B B (2) 27 14 2.4179991797 65.7976479652 A A (1) 28 33 2.4250608874 65.9898083932 B B (2) 29 15 2.7415291228 74.6014182400 A A (1) 30 16 2.7659494645 75.2659350293 A A (1) 31 34 2.8972722689 78.8394398189 B B (2) 32 17 3.2462546918 88.3358130193 A A (1) 33 35 3.2852269489 89.3963108388 B B (2) 34 36 3.4332117295 93.4232148095 B B (2) 35 18 3.5350257845 96.1937390532 A A (1) 36 37 3.8922707880 105.9149503635 B B (2) 37 19 3.9352149948 107.0835313231 A A (1) 38 38 4.2343544842 115.2235981112 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6242967 1 20 2.7659495 1 2 -1.4678427 1 21 3.2462547 1 3 -0.6994638 1 22 3.5350258 1 4 -0.5989408 1 23 3.9352150 1 5 -0.5120359 1 24 0.1919437 2 6 -20.6240089 2 25 0.3030591 2 7 -1.2066731 2 26 0.8175443 2 8 -0.7036116 2 27 1.1182917 2 9 -0.4749426 2 28 1.2141535 2 10 0.1873836 1 29 1.2814116 2 11 0.8194629 1 30 1.4626310 2 12 1.1399263 1 31 1.6416526 2 13 1.1531842 1 32 2.0073971 2 14 1.3427861 1 33 2.4250609 2 15 1.5112209 1 34 2.8972723 2 16 1.6763530 1 35 3.2852269 2 17 1.9514192 1 36 3.4332117 2 18 2.4179992 1 37 3.8922708 2 19 2.7415291 1 38 4.2343545 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 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 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783601354886 a.u. E2(AA) = -0.050039953908 a.u. E2(AB) = -0.291224658425 a.u. E2(TOT) = -0.391304566242 a.u. Total MBPT(2) energy = -151.174905921128 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02514 [ 4 4 24 25] 0.02514 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02118 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793956867. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02514 [ 4 4 24 25] 0.02514 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02118 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793956867. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500400 a.u. The AB contribution to the correlation energy is: -0.2912247 a.u. The total correlation energy is -0.391304566242 a.u. W(mnij) AB contribution = 0.0557026892 a.u. W(abef) AB contribution = 0.0618785537 a.u. W(mbej) AB contribution = -0.1462798432 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053226 0.0093842280 8 24 T2 AA 0.0000026628 0.0040736920 9 4 25 12 T2 AB 0.0000010825-0.0042156127 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446870 a.u. The AB contribution to the correlation energy is: -0.3035221 a.u. The total correlation energy is -0.392896165127 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93842280E-02. Largest element of DIIS residual : 0.93842280E-02. W(mnij) AB contribution = 0.0623253704 a.u. W(abef) AB contribution = 0.0685746939 a.u. W(mbej) AB contribution = -0.1748462521 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322119 0.0016143058 8 24 T2 AA 0.0000003378-0.0003136535 3 2 26 25 T2 AB 0.0000005301-0.0049357529 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442898 a.u. The AB contribution to the correlation energy is: -0.3137401 a.u. The total correlation energy is -0.402319750011 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49357529E-02. Largest element of DIIS residual : -0.49818524E-02. W(mnij) AB contribution = 0.0683742844 a.u. W(abef) AB contribution = 0.0753444054 a.u. W(mbej) AB contribution = -0.1951582016 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262983 0.0019456800 8 24 T2 AA 0.0000002782 0.0004773036 9 4 25 12 T2 AB 0.0000001702-0.0012720661 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437027 a.u. The AB contribution to the correlation energy is: -0.3161653 a.u. The total correlation energy is -0.403570718934 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19456800E-02. Largest element of DIIS residual : 0.13783509E-02. W(mnij) AB contribution = 0.0709030268 a.u. W(abef) AB contribution = 0.0781318897 a.u. W(mbej) AB contribution = -0.2047526899 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061035 0.0004489548 8 24 T2 AA 0.0000000460 0.0000694208 5 3 25 24 T2 AB 0.0000000460-0.0003131652 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434399 a.u. The AB contribution to the correlation energy is: -0.3179630 a.u. The total correlation energy is -0.404842676042 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44895481E-03. Largest element of DIIS residual : -0.25048820E-03. W(mnij) AB contribution = 0.0711703010 a.u. W(abef) AB contribution = 0.0784884294 a.u. W(mbej) AB contribution = -0.2058917133 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035627-0.0002522668 8 25 T2 AA 0.0000000110 0.0000256810 5 4 25 24 T2 AB 0.0000000121 0.0000903199 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433904 a.u. The AB contribution to the correlation energy is: -0.3181306 a.u. The total correlation energy is -0.404911422504 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25226681E-03. Largest element of DIIS residual : -0.19686116E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353356979. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05925 [ 3 3 25 25]-0.03877 [ 4 3 25 25]-0.03507 [ 3 4 25 25]-0.03507 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02205 [ 4 4 24 24]-0.02196 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02028 [ 4 5 25 24] 0.02028 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135538689. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712163085 a.u. W(abef) AB contribution = 0.0785582803 a.u. W(mbej) AB contribution = -0.2060996310 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013159-0.0000945157 8 25 T2 AA 0.0000000044-0.0000071571 4 3 25 24 T2 AB 0.0000000046 0.0000357928 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433831 a.u. The AB contribution to the correlation energy is: -0.3181569 a.u. The total correlation energy is -0.404923198141 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94515750E-04. Largest element of DIIS residual : -0.56108923E-04. W(mnij) AB contribution = 0.0711933227 a.u. W(abef) AB contribution = 0.0785363585 a.u. W(mbej) AB contribution = -0.2060244876 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006280-0.0000486573 9 24 T2 AA 0.0000000022-0.0000045050 4 3 25 24 T2 AB 0.0000000016 0.0000126740 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433870 a.u. The AB contribution to the correlation energy is: -0.3181471 a.u. The total correlation energy is -0.404921006678 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48657287E-04. Largest element of DIIS residual : 0.30479127E-04. W(mnij) AB contribution = 0.0711954363 a.u. W(abef) AB contribution = 0.0785387021 a.u. W(mbej) AB contribution = -0.2060274662 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002529 0.0000238903 9 25 T2 AA 0.0000000007-0.0000018110 4 3 25 24 T2 AB 0.0000000007 0.0000047403 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181456 a.u. The total correlation energy is -0.404921361120 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23890339E-04. Largest element of DIIS residual : 0.18506799E-04. W(mnij) AB contribution = 0.0711935283 a.u. W(abef) AB contribution = 0.0785358634 a.u. W(mbej) AB contribution = -0.2060190139 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001365 0.0000127707 9 25 T2 AA 0.0000000003-0.0000004725 4 3 25 24 T2 AB 0.0000000003-0.0000034390 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181450 a.u. The total correlation energy is -0.404921840264 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12770743E-04. Largest element of DIIS residual : 0.83861774E-05. W(mnij) AB contribution = 0.0711945526 a.u. W(abef) AB contribution = 0.0785369882 a.u. W(mbej) AB contribution = -0.2060222593 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000726 0.0000071239 9 25 T2 AA 0.0000000002 0.0000003639 5 3 25 24 T2 AB 0.0000000002-0.0000016186 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181452 a.u. The total correlation energy is -0.404921880327 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71238573E-05. Largest element of DIIS residual : 0.28525883E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00799 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355043956. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135112926. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711944345 a.u. W(abef) AB contribution = 0.0785368281 a.u. W(mbej) AB contribution = -0.2060218953 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000236 0.0000017451 9 25 T2 AA 0.0000000001 0.0000002203 5 3 25 24 T2 AB 0.0000000001-0.0000008974 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404922002635 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17451070E-05. Largest element of DIIS residual : 0.80029057E-06. W(mnij) AB contribution = 0.0711945283 a.u. W(abef) AB contribution = 0.0785370294 a.u. W(mbej) AB contribution = -0.2060224921 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005645 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001633 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921973606 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56445649E-06. Largest element of DIIS residual : -0.29184846E-06. W(mnij) AB contribution = 0.0711944867 a.u. W(abef) AB contribution = 0.0785369849 a.u. W(mbej) AB contribution = -0.2060223613 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001293 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921967961 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12926940E-06. Largest element of DIIS residual : -0.83854663E-07. W(mnij) AB contribution = 0.0711944668 a.u. W(abef) AB contribution = 0.0785369629 a.u. W(mbej) AB contribution = -0.2060222865 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921962383 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65252326E-07. Largest element of DIIS residual : 0.24547329E-07. W(mnij) AB contribution = 0.0711944578 a.u. W(abef) AB contribution = 0.0785369500 a.u. W(mbej) AB contribution = -0.2060222450 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921961783 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21429749E-07. Largest element of DIIS residual : 0.16360021E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00799 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355042209. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135116247. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711944575 a.u. W(abef) AB contribution = 0.0785369488 a.u. W(mbej) AB contribution = -0.2060222414 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 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921962781 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94841705E-08. Largest element of DIIS residual : 0.67458213E-08. W(mnij) AB contribution = 0.0711944591 a.u. W(abef) AB contribution = 0.0785369508 a.u. W(mbej) AB contribution = -0.2060222474 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963145 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62493652E-08. Largest element of DIIS residual : 0.38632940E-08. W(mnij) AB contribution = 0.0711944599 a.u. W(abef) AB contribution = 0.0785369517 a.u. W(mbej) AB contribution = -0.2060222504 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 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963618 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23192720E-08. Largest element of DIIS residual : 0.14346076E-08. W(mnij) AB contribution = 0.0711944602 a.u. W(abef) AB contribution = 0.0785369522 a.u. W(mbej) AB contribution = -0.2060222519 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 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963698 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12785117E-08. Largest element of DIIS residual : 0.70308954E-09. W(mnij) AB contribution = 0.0711944603 a.u. W(abef) AB contribution = 0.0785369523 a.u. W(mbej) AB contribution = -0.2060222521 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 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963730 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46944894E-09. Largest element of DIIS residual : -0.32198923E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00799 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355042335. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135116321. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711944602 a.u. W(abef) AB contribution = 0.0785369522 a.u. W(mbej) AB contribution = -0.2060222520 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963715 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20021617E-09. Largest element of DIIS residual : -0.75566511E-10. W(mnij) AB contribution = 0.0711944602 a.u. W(abef) AB contribution = 0.0785369522 a.u. W(mbej) AB contribution = -0.2060222518 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963701 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51767010E-10. Largest element of DIIS residual : -0.24025417E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963696 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391304566242 -151.174905921128 DIIS 1 -0.392896165127 -151.176497520013 DIIS 2 -0.402319750011 -151.185921104897 DIIS 3 -0.403570718934 -151.187172073820 DIIS 4 -0.404842676042 -151.188444030928 DIIS 5 -0.404911422504 -151.188512777390 DIIS 6 -0.404923198141 -151.188524553027 DIIS 7 -0.404921006678 -151.188522361564 DIIS 8 -0.404921361120 -151.188522716006 DIIS 9 -0.404921840264 -151.188523195150 DIIS 10 -0.404921880327 -151.188523235213 DIIS 11 -0.404922002635 -151.188523357521 DIIS 12 -0.404921973606 -151.188523328492 DIIS 13 -0.404921967961 -151.188523322847 DIIS 14 -0.404921962383 -151.188523317269 DIIS 15 -0.404921961783 -151.188523316669 DIIS 16 -0.404921962781 -151.188523317667 DIIS 17 -0.404921963145 -151.188523318031 DIIS 18 -0.404921963618 -151.188523318504 DIIS 19 -0.404921963698 -151.188523318584 DIIS 20 -0.404921963730 -151.188523318616 DIIS 21 -0.404921963715 -151.188523318601 DIIS 22 -0.404921963696 -151.188523318582 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.1300 seconds. in runit xvcc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00799 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0355042335. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3135116319. ----------------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0433707 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3181860 a.u. The total Lambda pseudoenergy is -0.404927456290 a.u. The AA contribution to the Lambda pseudoenergy is: -0.0433707 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3181860 a.u. The total Lambda pseudoenergy is -0.404927456290 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000291988-0.0015538353 8 24 L2 AA 0.0000004650-0.0005773671 5 4 27 25 L2 AB 0.0000002549 0.0021822240 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0422543 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3114667 a.u. The total Lambda pseudoenergy is -0.395975238835 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.21822240E-02. Largest element of DIIS residual : 0.21822240E-02. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000088153-0.0004376421 8 24 L2 AA 0.0000000616 0.0000710526 4 3 25 24 L2 AB 0.0000000469 0.0003978355 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423319 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3109380 a.u. The total Lambda pseudoenergy is -0.395601855444 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.43764208E-03. Largest element of DIIS residual : -0.30447258E-03. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000036533-0.0002874021 8 24 L2 AA 0.0000000253-0.0000243840 4 3 29 25 L2 AB 0.0000000193 0.0001677836 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423472 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3106905 a.u. The total Lambda pseudoenergy is -0.395384959711 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.28740210E-03. Largest element of DIIS residual : -0.22713712E-03. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000014436-0.0001200144 8 24 L2 AA 0.0000000088 0.0000113231 5 3 27 25 L2 AB 0.0000000062 0.0000377004 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423623 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105671 a.u. The total Lambda pseudoenergy is -0.395291770877 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.12001440E-03. Largest element of DIIS residual : 0.60189745E-04. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000006157 0.0000452508 9 24 L2 AA 0.0000000027-0.0000036019 9 3 25 12 L2 AB 0.0000000021-0.0000158635 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423689 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105437 a.u. The total Lambda pseudoenergy is -0.395281397889 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.45250789E-04. Largest element of DIIS residual : 0.30988785E-04. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01254 [ 4 14 ] 0.00902 [ 4 17 ]-0.00665 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 9 24 ]-0.00496 [ 3 14 ] 0.00494 [ 3 10 ] 0.00489 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00429 [ 5 10 ]-0.00426 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0302076842. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05630 [ 3 3 25 25]-0.03692 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03080 [ 4 4 24 25] 0.03080 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02185 [ 5 5 24 24]-0.02104 [ 4 4 24 24]-0.02084 [ 5 4 24 25] 0.01931 [ 4 5 25 24] 0.01931 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048375530. ----------------------------------------------------------------------------- After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000002539 0.0000202460 9 24 L2 AA 0.0000000010 0.0000015044 4 3 25 24 L2 AB 0.0000000007-0.0000065198 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423703 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105406 a.u. The total Lambda pseudoenergy is -0.395281251327 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.20246021E-04. Largest element of DIIS residual : -0.15396003E-04. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000001167-0.0000105083 9 25 L2 AA 0.0000000005 0.0000009876 9 4 25 12 L2 AB 0.0000000003-0.0000020393 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423701 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105413 a.u. The total Lambda pseudoenergy is -0.395281467951 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.10508346E-04. Largest element of DIIS residual : 0.66484585E-05. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000560-0.0000053823 9 25 L2 AA 0.0000000002 0.0000003507 4 3 25 24 L2 AB 0.0000000001 0.0000010862 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105421 a.u. The total Lambda pseudoenergy is -0.395281707193 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.53822535E-05. Largest element of DIIS residual : -0.33724430E-05. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000258-0.0000023028 9 25 L2 AA 0.0000000001-0.0000001091 9 3 25 12 L2 AB 0.0000000001 0.0000008616 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423697 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105423 a.u. The total Lambda pseudoenergy is -0.395281829006 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.23027619E-05. Largest element of DIIS residual : -0.10246423E-05. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000080-0.0000006705 8 25 L2 AA 0.0000000000-0.0000000507 9 5 25 12 L2 AB 0.0000000000 0.0000003694 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105423 a.u. The total Lambda pseudoenergy is -0.395281797960 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.67051647E-06. Largest element of DIIS residual : -0.30893930E-06. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00653 [ 4 12 ]-0.00624 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00488 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00429 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301859288. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05629 [ 3 3 25 25]-0.03694 [ 4 3 25 25]-0.03336 [ 3 4 25 25]-0.03336 [ 4 4 25 24] 0.03079 [ 4 4 24 25] 0.03079 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02185 [ 5 5 24 24]-0.02105 [ 4 4 24 24]-0.02084 [ 5 4 24 25] 0.01930 [ 4 5 25 24] 0.01930 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048426899. ----------------------------------------------------------------------------- After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000024-0.0000002225 8 25 L2 AA 0.0000000000-0.0000000235 5 3 25 24 L2 AB 0.0000000000 0.0000000904 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281745111 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.22252506E-06. Largest element of DIIS residual : -0.11618907E-06. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000008-0.0000000707 8 25 L2 AA 0.0000000000-0.0000000065 5 3 25 24 L2 AB 0.0000000000-0.0000000238 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281731617 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.70655836E-07. Largest element of DIIS residual : -0.39063922E-07. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000003-0.0000000276 8 25 L2 AA 0.0000000000-0.0000000018 4 3 25 24 L2 AB 0.0000000000-0.0000000123 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281731827 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.27595726E-07. Largest element of DIIS residual : -0.12679560E-07. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000104 9 24 L2 AA 0.0000000000 0.0000000007 5 4 25 24 L2 AB 0.0000000000-0.0000000043 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281733145 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.10425421E-07. Largest element of DIIS residual : -0.98292062E-08. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000066 9 24 L2 AA 0.0000000000-0.0000000005 4 3 25 24 L2 AB 0.0000000000 0.0000000014 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281733648 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.65875062E-08. Largest element of DIIS residual : 0.43335895E-08. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00653 [ 4 12 ]-0.00624 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00488 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00429 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301859075. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05629 [ 3 3 25 25]-0.03694 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03079 [ 4 4 24 25] 0.03079 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02185 [ 5 5 24 24]-0.02105 [ 4 4 24 24]-0.02084 [ 5 4 24 25] 0.01930 [ 4 5 25 24] 0.01930 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048426043. ----------------------------------------------------------------------------- After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000-0.0000000038 9 24 L2 AA 0.0000000000-0.0000000003 4 3 25 24 L2 AB 0.0000000000 0.0000000006 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281733717 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.37894605E-08. Largest element of DIIS residual : -0.22733887E-08. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000017 9 25 L2 AA 0.0000000000-0.0000000001 4 3 25 24 L2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281733690 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.17348612E-08. Largest element of DIIS residual : 0.11716448E-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 0.0000000008 9 25 L2 AA 0.0000000000 0.0000000000 9 3 25 12 L2 AB 0.0000000000-0.0000000002 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281733678 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.80344986E-09. Largest element of DIIS residual : 0.21995757E-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 0.0000000002 9 25 L2 AA 0.0000000000 0.0000000000 5 3 25 24 L2 AB 0.0000000000-0.0000000001 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281733690 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.23384448E-09. Largest element of DIIS residual : 0.10621186E-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 0.0000000001 8 25 L2 AA 0.0000000000 0.0000000000 9 5 25 12 L2 AB 0.0000000000 0.0000000000 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281733693 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.74100716E-10. Largest element of DIIS residual : 0.41751715E-10. Amplitude equations converged in 20 iterations. The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105422 a.u. The total Lambda pseudoenergy is -0.395281733705 a.u. s1 after singles, spin case 1 : 0.997860760283014 The AA contribution to the Lambda pseudoenergy is: 0.0000000 a.u. = 0.884348471603. A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.5400 seconds. in runit xlambda 0 GETMEM: Allocated 152 MB of memory in. CCSD density and intermediates are calculated. The iterative expansion of D(ai) converged after 15 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99993 1.99992 1.98562 1.98039 1.97571 1.97285 1.96475 1.96257 1.93100 0.06640 0.02668 0.02668 0.01798 0.01590 0.01078 0.00966 0.00582 0.00537 0.00536 0.00473 0.00464 0.00434 0.00426 0.00391 0.00309 0.00276 0.00270 0.00102 0.00098 0.00070 0.00067 0.00063 0.00062 0.00058 0.00045 0.00040 0.00009 0.00006 Trace of density matrix : 18.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.2900 seconds. in runit xdens 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xanti 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xbcktrn 0 GETMEM: Allocated 152 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 1 symmetry operations Rotation about the Z-axis Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 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 Atomic type number 2 -------------------- 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 Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 O #1 x 1 7 O #1 y 2 8 O #1 z 3 9 H #2 x 4 10 H #2 y 5 11 H #2 z 6 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 O #1 1 x 1.3678438559 2 y 0.1152694347 3 z -0.0561783156 4 O #1 2 x -1.3678438559 5 y -0.1152694347 6 z -0.0561783156 7 H #2 1 x 1.7994796221 8 y -1.3905945997 9 z 0.8915906343 10 H #2 2 x -1.7994796221 11 y 1.3905945997 12 z 0.8915906343 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 6 Symmetry 1 1 O #1 x 1 - 4 2 O #1 y 2 - 5 3 O #1 z 3 + 6 4 H #2 x 7 - 10 5 H #2 y 8 - 11 6 H #2 z 9 + 12 Symmetry 2 7 O #1 x 1 + 4 8 O #1 y 2 + 5 9 O #1 z 3 - 6 10 H #2 x 7 + 10 11 H #2 y 8 + 11 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 20 20 Symmetry 1 1 O #1 s 1 + 2 2 O #1 s 3 + 4 3 O #1 s 5 + 6 4 O #1 x 7 - 8 5 O #1 x 9 - 10 6 O #1 y 11 - 12 7 O #1 y 13 - 14 8 O #1 z 15 + 16 9 O #1 z 17 + 18 10 O #1 xx 19 + 20 11 O #1 xy 21 + 22 12 O #1 xz 23 - 24 13 O #1 yy 25 + 26 14 O #1 yz 27 - 28 15 O #1 zz 29 + 30 16 H #2 s 31 + 32 17 H #2 s 33 + 34 18 H #2 x 35 - 36 19 H #2 y 37 - 38 20 H #2 z 39 + 40 Symmetry 2 21 O #1 s 1 - 2 22 O #1 s 3 - 4 23 O #1 s 5 - 6 24 O #1 x 7 + 8 25 O #1 x 9 + 10 26 O #1 y 11 + 12 27 O #1 y 13 + 14 28 O #1 z 15 - 16 29 O #1 z 17 - 18 30 O #1 xx 19 - 20 31 O #1 xy 21 - 22 32 O #1 xz 23 + 24 33 O #1 yy 25 - 26 34 O #1 yz 27 + 28 35 O #1 zz 29 - 30 36 H #2 s 31 - 32 37 H #2 s 33 - 34 38 H #2 x 35 + 36 39 H #2 y 37 + 38 40 H #2 z 39 - 40 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 7 perturbation 2 in 2 (y-translation) perturbation number: 8 perturbation 3 in 1 (z-translation) perturbation number: 3 relation for x-direction : 1 = - ( 4 ) relation for y-direction : 2 = - ( 5 ) relation for z-direction : 3 = - ( 6 ) 6 6 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 x -16.9363059241 O #1 y -4.8931271705 O #1 z 2.8115501375 H #2 x -2.3406703417 H #2 y 4.4433507142 H #2 z -2.8115501375 O #1 1 -8.4681529620 -2.4465635853 1.4057750687 O #1 2 8.4681529620 2.4465635853 1.4057750687 H #2 1 -1.1703351709 2.2216753571 -1.4057750687 H #2 2 1.1703351709 -2.2216753571 -1.4057750687 Kinetic energy integral gradient -------------------------------- O #1 x -0.1072878260 O #1 y -1.1829829930 O #1 z 0.7398757124 H #2 x -0.3413982380 H #2 y 1.1754468751 H #2 z -0.7398757124 O #1 1 -0.0536439130 -0.5914914965 0.3699378562 O #1 2 0.0536439130 0.5914914965 0.3699378562 H #2 1 -0.1706991190 0.5877234375 -0.3699378562 H #2 2 0.1706991190 -0.5877234375 -0.3699378562 Nuclear attraction integral gradient ------------------------------------ O #1 x 31.4298494689 O #1 y 13.8863819119 O #1 z -8.0505512715 H #2 x 5.2623713222 H #2 y -12.7029019541 H #2 z 8.0505512715 O #1 1 15.7149247344 6.9431909560 -4.0252756358 O #1 2 -15.7149247344 -6.9431909560 -4.0252756358 H #2 1 2.6311856611 -6.3514509770 4.0252756358 H #2 2 -2.6311856611 6.3514509770 4.0252756358 Reorthonormalization gradient ----------------------------- O #1 x -0.2530458801 O #1 y -0.6502857711 O #1 z 0.3784656002 H #2 x -0.1437516322 H #2 y 0.5967825904 H #2 z -0.3784656002 O #1 1 -0.1265229401 -0.3251428856 0.1892328001 O #1 2 0.1265229401 0.3251428856 0.1892328001 H #2 1 -0.0718758161 0.2983912952 -0.1892328001 H #2 2 0.0718758161 -0.2983912952 -0.1892328001 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.18861697 -0.47942096 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ O #1 x -14.1333070306 O #1 y -7.1599704151 O #1 z 4.1206484174 H #2 x -2.4365473524 H #2 y 6.4873008153 H #2 z -4.1206484174 O #1 1 -7.0666535153 -3.5799852076 2.0603242087 O #1 2 7.0666535153 3.5799852076 2.0603242087 H #2 1 -1.2182736762 3.2436504076 -2.0603242087 H #2 2 1.2182736762 -3.2436504076 -2.0603242087 Evaluation of 2e integral derivatives required 0.68 seconds. Molecular gradient ------------------ O #1 x -0.0000971920 O #1 y 0.0000155621 O #1 z -0.0000114040 H #2 x 0.0000037578 H #2 y -0.0000209591 H #2 z 0.0000114040 O #1 1 -0.0000485960 0.0000077811 -0.0000057020 O #1 2 0.0000485960 -0.0000077811 -0.0000057020 H #2 1 0.0000018789 -0.0000104795 0.0000057020 H #2 2 -0.0000018789 0.0000104795 0.0000057020 Molecular gradient norm 0.102E-03 Total dipole moment ------------------- au Debye z 0.69571125 1.76833798 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 9.99999046325684D-003 cpu in intexp 0.100000038743019 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.7000 seconds. in runit xvdint 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513531716 0.8841278096 9.9870438597 Rotational constants (in MHz): 25522.9295698772 26505.4886351666 299404.0846313281 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 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 : 36.7834921464 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 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: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7834921464 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4533987718 0.4618906776D+01 largest error matrix element: -0.1880078706D+01 norm of error vector: 0.7744196999D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7161308030 0.4337301178D+01 largest error matrix element: -0.1474216812D+01 norm of error vector: 0.6997889304D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1480508634 0.4219563171D+01 largest error matrix element: -0.1128267786D+01 norm of error vector: 0.4957642639D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9637834452 0.1628464249D+01 largest error matrix element: -0.7129423578D+00 norm of error vector: 0.2947501703D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5855260559 0.6891505404D+00 largest error matrix element: -0.3541720614D+00 norm of error vector: 0.1492296672D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371076915 0.4266160043D+00 largest error matrix element: -0.1906604690D+00 norm of error vector: 0.7219937970D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731189923 0.1776866713D+00 largest error matrix element: -0.8506945401D-01 norm of error vector: 0.3452254279D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835774068 0.6636325323D-01 largest error matrix element: -0.8041893882D-03 norm of error vector: 0.4298566787D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835845460 0.1008288217D-02 largest error matrix element: -0.4569604023D-03 norm of error vector: 0.1469320581D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835856076 0.6650950573D-03 largest error matrix element: -0.1887523853D-03 norm of error vector: 0.4260136456D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835857091 0.2926704478D-03 largest error matrix element: 0.7487369299D-04 norm of error vector: 0.1603548248D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835857273 0.1569560213D-03 largest error matrix element: -0.1544398142D-04 norm of error vector: 0.4346759546D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835857285 0.3383643645D-04 largest error matrix element: 0.2736372512D-05 norm of error vector: 0.8596422661D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835857285 0.6718811954D-05 largest error matrix element: -0.4249124349D-06 norm of error vector: 0.1912449289D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835857285 0.4830244897D-06 largest error matrix element: -0.9005100124D-07 norm of error vector: 0.5369419374D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835857285 0.1844985757D-06 largest error matrix element: 0.1995517960D-07 norm of error vector: 0.8744421476D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835857285 0.2135708417D-07 largest error matrix element: 0.6061890035D-08 norm of error vector: 0.2972887805D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835857285 0.6425575627D-08 largest error matrix element: -0.2323145915D-08 norm of error vector: 0.9453041927D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835857285 0.3423093996D-08 largest error matrix element: 0.8489700476D-09 norm of error vector: 0.2227798849D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835857285 0.1302771981D-08 largest error matrix element: 0.3227032399D-09 norm of error vector: 0.7116724395D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835857285 0.4752441982D-09 largest error matrix element: 0.1380560633D-09 norm of error vector: 0.3103334392D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835857285 0.2671799379D-09 largest error matrix element: 0.3504882658D-10 norm of error vector: 0.9860098368D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835857285 0.7844882383D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243121731 -561.2207164128 A A (1) 2 20 -20.6240244655 -561.2128874245 B B (2) 3 2 -1.4677911688 -39.9409592140 A A (1) 4 21 -1.2066511561 -32.8349193218 B B (2) 5 22 -0.7036025371 -19.1461570507 B B (2) 6 3 -0.6993921771 -19.0315863830 A A (1) 7 4 -0.5989108671 -16.2973282746 A A (1) 8 5 -0.5120523740 -13.9337689303 A A (1) 9 23 -0.4749459388 -12.9240431277 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873652941 5.0985111025 A A (1) 11 24 0.1919298630 5.2227203661 B B (2) 12 25 0.3029835961 8.2446711156 B B (2) 13 26 0.8174808515 22.2449692032 B B (2) 14 7 0.8193765489 22.2965541798 A A (1) 15 27 1.1182876845 30.4304070927 B B (2) 16 8 1.1399132892 31.0188745898 A A (1) 17 9 1.1531652801 31.3794825842 A A (1) 18 28 1.2141319559 33.0384839220 B B (2) 19 29 1.2814253531 34.8696455274 B B (2) 20 10 1.3428129720 36.5401014016 A A (1) 21 30 1.4625723183 39.7989458937 B B (2) 22 11 1.5112191407 41.1227042001 A A (1) 23 31 1.6416196839 44.6711127782 B B (2) 24 12 1.6763410828 45.6159379065 A A (1) 25 13 1.9514362493 53.1017199829 A A (1) 26 32 2.0073883567 54.6242668455 B B (2) 27 14 2.4177726859 65.7914847070 A A (1) 28 33 2.4248435325 65.9838938192 B B (2) 29 15 2.7415069902 74.6008159763 A A (1) 30 16 2.7659153889 75.2650077778 A A (1) 31 34 2.8973335534 78.8411074697 B B (2) 32 17 3.2462068872 88.3345121812 A A (1) 33 35 3.2851131918 89.3932153246 B B (2) 34 36 3.4330412249 93.4185751039 B B (2) 35 18 3.5348643813 96.1893470109 A A (1) 36 37 3.8921657032 105.9120908374 B B (2) 37 19 3.9350931664 107.0802161767 A A (1) 38 38 4.2342622490 115.2210882432 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243122 1 20 2.7659154 1 2 -1.4677912 1 21 3.2462069 1 3 -0.6993922 1 22 3.5348644 1 4 -0.5989109 1 23 3.9350932 1 5 -0.5120524 1 24 0.1919299 2 6 -20.6240245 2 25 0.3029836 2 7 -1.2066512 2 26 0.8174809 2 8 -0.7036025 2 27 1.1182877 2 9 -0.4749459 2 28 1.2141320 2 10 0.1873653 1 29 1.2814254 2 11 0.8193765 1 30 1.4625723 2 12 1.1399133 1 31 1.6416197 2 13 1.1531653 1 32 2.0073884 2 14 1.3428130 1 33 2.4248435 2 15 1.5112191 1 34 2.8973336 2 16 1.6763411 1 35 3.2851132 2 17 1.9514362 1 36 3.4330412 2 18 2.4177727 1 37 3.8921657 2 19 2.7415070 1 38 4.2342622 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvtran 0 GETMEM: Allocated 152 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 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783585728509 a.u. E2(AA) = -0.050041564893 a.u. E2(AB) = -0.291238398644 a.u. E2(TOT) = -0.391321528431 a.u. Total MBPT(2) energy = -151.174907256940 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02118 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794158215. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02118 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794158215. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500416 a.u. The AB contribution to the correlation energy is: -0.2912384 a.u. The total correlation energy is -0.391321528431 a.u. W(mnij) AB contribution = 0.0557082744 a.u. W(abef) AB contribution = 0.0618865534 a.u. W(mbej) AB contribution = -0.1462954811 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053732 0.0093870830 8 24 T2 AA 0.0000026635 0.0040756733 9 4 25 12 T2 AB 0.0000010827-0.0042152712 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446873 a.u. The AB contribution to the correlation energy is: -0.3035336 a.u. The total correlation energy is -0.392908277976 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93870830E-02. Largest element of DIIS residual : 0.93870830E-02. W(mnij) AB contribution = 0.0623307314 a.u. W(abef) AB contribution = 0.0685822541 a.u. W(mbej) AB contribution = -0.1748635928 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322180 0.0016147275 8 24 T2 AA 0.0000003379-0.0003136017 3 2 26 25 T2 AB 0.0000005302-0.0049388038 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442903 a.u. The AB contribution to the correlation energy is: -0.3137543 a.u. The total correlation energy is -0.402334802887 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49388038E-02. Largest element of DIIS residual : -0.49849810E-02. W(mnij) AB contribution = 0.0683809681 a.u. W(abef) AB contribution = 0.0753537439 a.u. W(mbej) AB contribution = -0.1951801922 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263071 0.0019464305 8 24 T2 AA 0.0000002783 0.0004775314 9 4 25 12 T2 AB 0.0000001703-0.0012731654 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437030 a.u. The AB contribution to the correlation energy is: -0.3161796 a.u. The total correlation energy is -0.403585591799 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19464305E-02. Largest element of DIIS residual : 0.13788102E-02. W(mnij) AB contribution = 0.0709112198 a.u. W(abef) AB contribution = 0.0781429960 a.u. W(mbej) AB contribution = -0.2047805361 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061049 0.0004490777 8 24 T2 AA 0.0000000460 0.0000694590 5 3 25 24 T2 AB 0.0000000460-0.0003132346 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434400 a.u. The AB contribution to the correlation energy is: -0.3179782 a.u. The total correlation energy is -0.404858240167 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44907766E-03. Largest element of DIIS residual : -0.25049573E-03. W(mnij) AB contribution = 0.0711786419 a.u. W(abef) AB contribution = 0.0784997457 a.u. W(mbej) AB contribution = -0.2059202264 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035636-0.0002522928 8 25 T2 AA 0.0000000110 0.0000257142 5 4 25 24 T2 AB 0.0000000121 0.0000903738 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433905 a.u. The AB contribution to the correlation energy is: -0.3181459 a.u. The total correlation energy is -0.404927019949 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25229281E-03. Largest element of DIIS residual : -0.19691438E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01035 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00509 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353443589. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03507 [ 3 4 25 25]-0.03507 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135798156. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712246869 a.u. W(abef) AB contribution = 0.0785696498 a.u. W(mbej) AB contribution = -0.2061283119 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013164-0.0000945406 8 25 T2 AA 0.0000000044-0.0000071492 4 3 25 24 T2 AB 0.0000000046 0.0000358040 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433833 a.u. The AB contribution to the correlation energy is: -0.3181723 a.u. The total correlation energy is -0.404938802374 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94540586E-04. Largest element of DIIS residual : -0.56197326E-04. W(mnij) AB contribution = 0.0712016924 a.u. W(abef) AB contribution = 0.0785477191 a.u. W(mbej) AB contribution = -0.2060531414 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006283-0.0000486571 9 24 T2 AA 0.0000000022-0.0000045104 4 3 25 24 T2 AB 0.0000000016 0.0000126767 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433871 a.u. The AB contribution to the correlation energy is: -0.3181624 a.u. The total correlation energy is -0.404936610638 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48657068E-04. Largest element of DIIS residual : 0.30512136E-04. W(mnij) AB contribution = 0.0712038097 a.u. W(abef) AB contribution = 0.0785500662 a.u. W(mbej) AB contribution = -0.2060561296 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002530 0.0000239008 9 25 T2 AA 0.0000000007-0.0000018105 4 3 25 24 T2 AB 0.0000000007 0.0000047443 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181609 a.u. The total correlation energy is -0.404936965782 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23900817E-04. Largest element of DIIS residual : 0.18510242E-04. W(mnij) AB contribution = 0.0712019000 a.u. W(abef) AB contribution = 0.0785472251 a.u. W(mbej) AB contribution = -0.2060476705 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001366 0.0000127809 9 25 T2 AA 0.0000000003-0.0000004733 4 3 25 24 T2 AB 0.0000000003-0.0000034398 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433886 a.u. The AB contribution to the correlation energy is: -0.3181603 a.u. The total correlation energy is -0.404937445484 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12780945E-04. Largest element of DIIS residual : 0.83924773E-05. W(mnij) AB contribution = 0.0712029248 a.u. W(abef) AB contribution = 0.0785483507 a.u. W(mbej) AB contribution = -0.2060509178 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071282 9 25 T2 AA 0.0000000002 0.0000003642 5 3 25 24 T2 AB 0.0000000002-0.0000016199 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181606 a.u. The total correlation energy is -0.404937485279 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71282462E-05. Largest element of DIIS residual : 0.28541793E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355131102. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135372302. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712028061 a.u. W(abef) AB contribution = 0.0785481899 a.u. W(mbej) AB contribution = -0.2060505518 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017463 9 25 T2 AA 0.0000000001 0.0000002204 5 3 25 24 T2 AB 0.0000000001-0.0000008986 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937607558 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17462955E-05. Largest element of DIIS residual : 0.80114847E-06. W(mnij) AB contribution = 0.0712029000 a.u. W(abef) AB contribution = 0.0785483913 a.u. W(mbej) AB contribution = -0.2060511490 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005650 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001636 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404937578492 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56499553E-06. Largest element of DIIS residual : -0.29253009E-06. W(mnij) AB contribution = 0.0712028583 a.u. W(abef) AB contribution = 0.0785483468 a.u. W(mbej) AB contribution = -0.2060510180 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001292 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404937572837 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12924567E-06. Largest element of DIIS residual : -0.83900085E-07. W(mnij) AB contribution = 0.0712028384 a.u. W(abef) AB contribution = 0.0785483247 a.u. W(mbej) AB contribution = -0.2060509432 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404937567258 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65317637E-07. Largest element of DIIS residual : 0.24583080E-07. W(mnij) AB contribution = 0.0712028294 a.u. W(abef) AB contribution = 0.0785483118 a.u. W(mbej) AB contribution = -0.2060509016 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937566659 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21440316E-07. Largest element of DIIS residual : 0.16363257E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355129355. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135375624. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712028292 a.u. W(abef) AB contribution = 0.0785483106 a.u. W(mbej) AB contribution = -0.2060508980 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 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937567656 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94981450E-08. Largest element of DIIS residual : 0.67537165E-08. W(mnij) AB contribution = 0.0712028307 a.u. W(abef) AB contribution = 0.0785483126 a.u. W(mbej) AB contribution = -0.2060509040 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568020 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62556247E-08. Largest element of DIIS residual : 0.38671690E-08. W(mnij) AB contribution = 0.0712028315 a.u. W(abef) AB contribution = 0.0785483135 a.u. W(mbej) AB contribution = -0.2060509070 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 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568494 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23219009E-08. Largest element of DIIS residual : 0.14353382E-08. W(mnij) AB contribution = 0.0712028319 a.u. W(abef) AB contribution = 0.0785483140 a.u. W(mbej) AB contribution = -0.2060509085 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 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568574 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12806796E-08. Largest element of DIIS residual : 0.70474871E-09. W(mnij) AB contribution = 0.0712028319 a.u. W(abef) AB contribution = 0.0785483141 a.u. W(mbej) AB contribution = -0.2060509087 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 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568606 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46999214E-09. Largest element of DIIS residual : -0.32285723E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355129481. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135375698. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712028319 a.u. W(abef) AB contribution = 0.0785483140 a.u. W(mbej) AB contribution = -0.2060509085 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568591 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20070341E-09. Largest element of DIIS residual : -0.75621027E-10. W(mnij) AB contribution = 0.0712028318 a.u. W(abef) AB contribution = 0.0785483140 a.u. W(mbej) AB contribution = -0.2060509084 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568577 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51952593E-10. Largest element of DIIS residual : -0.24132600E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568572 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391321528431 -151.174907256940 DIIS 1 -0.392908277976 -151.176494006485 DIIS 2 -0.402334802887 -151.185920531396 DIIS 3 -0.403585591799 -151.187171320308 DIIS 4 -0.404858240167 -151.188443968676 DIIS 5 -0.404927019949 -151.188512748458 DIIS 6 -0.404938802374 -151.188524530883 DIIS 7 -0.404936610638 -151.188522339147 DIIS 8 -0.404936965782 -151.188522694291 DIIS 9 -0.404937445484 -151.188523173993 DIIS 10 -0.404937485279 -151.188523213788 DIIS 11 -0.404937607558 -151.188523336067 DIIS 12 -0.404937578492 -151.188523307001 DIIS 13 -0.404937572837 -151.188523301346 DIIS 14 -0.404937567258 -151.188523295767 DIIS 15 -0.404937566659 -151.188523295168 DIIS 16 -0.404937567656 -151.188523296165 DIIS 17 -0.404937568020 -151.188523296529 DIIS 18 -0.404937568494 -151.188523297003 DIIS 19 -0.404937568574 -151.188523297083 DIIS 20 -0.404937568606 -151.188523297115 DIIS 21 -0.404937568591 -151.188523297100 DIIS 22 -0.404937568572 -151.188523297081 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.2900 seconds. in runit xvcc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0355129481. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3135375696. ----------------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0433709 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3182013 a.u. The total Lambda pseudoenergy is -0.404943062598 a.u. The AA contribution to the Lambda pseudoenergy is: -0.0433709 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3182013 a.u. The total Lambda pseudoenergy is -0.404943062598 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000292044-0.0015540073 8 24 L2 AA 0.0000004651-0.0005776847 5 4 27 25 L2 AB 0.0000002550 0.0021834246 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0422540 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3114802 a.u. The total Lambda pseudoenergy is -0.395988305559 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.21834246E-02. Largest element of DIIS residual : 0.21834246E-02. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000088183-0.0004378221 8 24 L2 AA 0.0000000616 0.0000710395 4 3 25 24 L2 AB 0.0000000469 0.0003980266 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423317 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3109516 a.u. The total Lambda pseudoenergy is -0.395615022754 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.43782210E-03. Largest element of DIIS residual : -0.30464241E-03. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000036543-0.0002875100 8 24 L2 AA 0.0000000253-0.0000243931 4 3 29 25 L2 AB 0.0000000193 0.0001679000 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423470 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3107040 a.u. The total Lambda pseudoenergy is -0.395398044602 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.28750996E-03. Largest element of DIIS residual : -0.22719008E-03. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000014438-0.0001200617 8 24 L2 AA 0.0000000089 0.0000113257 5 3 27 25 L2 AB 0.0000000062 0.0000377100 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423622 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105805 a.u. The total Lambda pseudoenergy is -0.395304819547 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.12006172E-03. Largest element of DIIS residual : 0.60194335E-04. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000006157 0.0000452381 9 24 L2 AA 0.0000000027-0.0000036022 9 3 25 12 L2 AB 0.0000000021-0.0000158684 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423687 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105571 a.u. The total Lambda pseudoenergy is -0.395294440808 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.45238136E-04. Largest element of DIIS residual : 0.30970749E-04. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01254 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 9 24 ]-0.00496 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00428 [ 5 10 ]-0.00426 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0302153821. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05632 [ 3 3 25 25]-0.03691 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03082 [ 4 4 24 25] 0.03082 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02293 [ 4 5 25 25]-0.02293 [ 9 9 12 12]-0.02185 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02086 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048607197. ----------------------------------------------------------------------------- After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000002539 0.0000202479 9 24 L2 AA 0.0000000010 0.0000015033 4 3 25 24 L2 AB 0.0000000007-0.0000065214 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423701 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105540 a.u. The total Lambda pseudoenergy is -0.395294292590 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.20247854E-04. Largest element of DIIS residual : -0.15396151E-04. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000001167-0.0000105121 9 25 L2 AA 0.0000000005 0.0000009878 9 4 25 12 L2 AB 0.0000000003-0.0000020399 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423699 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105547 a.u. The total Lambda pseudoenergy is -0.395294509454 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.10512115E-04. Largest element of DIIS residual : 0.66485141E-05. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000560-0.0000053840 9 25 L2 AA 0.0000000002 0.0000003509 4 3 25 24 L2 AB 0.0000000001 0.0000010862 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105555 a.u. The total Lambda pseudoenergy is -0.395294748832 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.53840063E-05. Largest element of DIIS residual : -0.33727643E-05. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000259-0.0000023034 9 25 L2 AA 0.0000000001-0.0000001091 9 3 25 12 L2 AB 0.0000000001 0.0000008621 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105557 a.u. The total Lambda pseudoenergy is -0.395294870743 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.23034458E-05. Largest element of DIIS residual : -0.10252840E-05. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000080-0.0000006708 8 25 L2 AA 0.0000000000-0.0000000507 9 5 25 12 L2 AB 0.0000000000 0.0000003700 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105557 a.u. The total Lambda pseudoenergy is -0.395294839645 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.67082626E-06. Largest element of DIIS residual : -0.30885782E-06. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00653 [ 4 12 ]-0.00624 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00488 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00428 [ 5 10 ]-0.00426 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301936237. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05631 [ 3 3 25 25]-0.03693 [ 4 3 25 25]-0.03336 [ 3 4 25 25]-0.03336 [ 4 4 25 24] 0.03081 [ 4 4 24 25] 0.03081 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02185 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02086 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048658585. ----------------------------------------------------------------------------- After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000024-0.0000002225 8 25 L2 AA 0.0000000000-0.0000000235 5 3 25 24 L2 AB 0.0000000000 0.0000000906 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294786704 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.22250377E-06. Largest element of DIIS residual : -0.11613249E-06. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000008-0.0000000706 8 25 L2 AA 0.0000000000-0.0000000065 5 3 25 24 L2 AB 0.0000000000-0.0000000238 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294773188 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.70585037E-07. Largest element of DIIS residual : -0.38949650E-07. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000003-0.0000000275 8 25 L2 AA 0.0000000000-0.0000000018 4 3 25 24 L2 AB 0.0000000000-0.0000000122 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294773389 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.27524224E-07. Largest element of DIIS residual : -0.12641573E-07. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000104 9 24 L2 AA 0.0000000000 0.0000000007 5 4 25 24 L2 AB 0.0000000000-0.0000000043 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294774700 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.10387253E-07. Largest element of DIIS residual : -0.98067010E-08. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000066 9 24 L2 AA 0.0000000000-0.0000000005 4 3 25 24 L2 AB 0.0000000000 0.0000000014 4 5 24 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294775202 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.65739146E-08. Largest element of DIIS residual : 0.43218757E-08. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00653 [ 4 12 ]-0.00624 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00488 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00428 [ 5 10 ]-0.00426 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301936017. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05631 [ 3 3 25 25]-0.03693 [ 4 3 25 25]-0.03336 [ 3 4 25 25]-0.03336 [ 4 4 25 24] 0.03081 [ 4 4 24 25] 0.03081 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02185 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02086 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048657725. ----------------------------------------------------------------------------- After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000-0.0000000038 9 24 L2 AA 0.0000000000-0.0000000003 4 3 25 24 L2 AB 0.0000000000 0.0000000006 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294775271 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.37852608E-08. Largest element of DIIS residual : -0.22716866E-08. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000017 9 25 L2 AA 0.0000000000-0.0000000001 4 3 25 24 L2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294775244 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.17320675E-08. Largest element of DIIS residual : 0.11707048E-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 0.0000000008 9 25 L2 AA 0.0000000000 0.0000000000 9 3 25 12 L2 AB 0.0000000000-0.0000000002 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294775232 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.80291918E-09. Largest element of DIIS residual : 0.21979858E-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 0.0000000002 9 25 L2 AA 0.0000000000 0.0000000000 5 3 25 24 L2 AB 0.0000000000-0.0000000001 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294775244 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.23409533E-09. Largest element of DIIS residual : 0.10601224E-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 0.0000000001 8 25 L2 AA 0.0000000000 0.0000000000 9 5 25 12 L2 AB 0.0000000000 0.0000000000 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294775248 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.73973495E-10. Largest element of DIIS residual : 0.41655116E-10. Amplitude equations converged in 20 iterations. The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395294775259 a.u. s1 after singles, spin case 1 : 0.997859691067694 The AA contribution to the Lambda pseudoenergy is: 0.0000000 a.u. = 0.884331927197. A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.4700 seconds. in runit xlambda 0 GETMEM: Allocated 152 MB of memory in. CCSD density and intermediates are calculated. The iterative expansion of D(ai) converged after 15 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99993 1.99992 1.98562 1.98039 1.97571 1.97284 1.96475 1.96256 1.93098 0.06642 0.02669 0.02669 0.01798 0.01590 0.01078 0.00966 0.00582 0.00537 0.00536 0.00473 0.00464 0.00434 0.00426 0.00391 0.00309 0.00276 0.00270 0.00102 0.00098 0.00070 0.00067 0.00063 0.00062 0.00058 0.00045 0.00040 0.00009 0.00006 Trace of density matrix : 18.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.2800 seconds. in runit xdens 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xbcktrn 0 GETMEM: Allocated 152 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 1 symmetry operations Rotation about the Z-axis Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 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 Atomic type number 2 -------------------- 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 Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 O #1 x 1 7 O #1 y 2 8 O #1 z 3 9 H #2 x 4 10 H #2 y 5 11 H #2 z 6 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 O #1 1 x 1.3679352022 2 y 0.1152717151 3 z -0.0561783156 4 O #1 2 x -1.3679352022 5 y -0.1152717151 6 z -0.0561783156 7 H #2 1 x 1.7992485868 8 y -1.3908935542 9 z 0.8915906343 10 H #2 2 x -1.7992485868 11 y 1.3908935542 12 z 0.8915906343 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 6 Symmetry 1 1 O #1 x 1 - 4 2 O #1 y 2 - 5 3 O #1 z 3 + 6 4 H #2 x 7 - 10 5 H #2 y 8 - 11 6 H #2 z 9 + 12 Symmetry 2 7 O #1 x 1 + 4 8 O #1 y 2 + 5 9 O #1 z 3 - 6 10 H #2 x 7 + 10 11 H #2 y 8 + 11 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 20 20 Symmetry 1 1 O #1 s 1 + 2 2 O #1 s 3 + 4 3 O #1 s 5 + 6 4 O #1 x 7 - 8 5 O #1 x 9 - 10 6 O #1 y 11 - 12 7 O #1 y 13 - 14 8 O #1 z 15 + 16 9 O #1 z 17 + 18 10 O #1 xx 19 + 20 11 O #1 xy 21 + 22 12 O #1 xz 23 - 24 13 O #1 yy 25 + 26 14 O #1 yz 27 - 28 15 O #1 zz 29 + 30 16 H #2 s 31 + 32 17 H #2 s 33 + 34 18 H #2 x 35 - 36 19 H #2 y 37 - 38 20 H #2 z 39 + 40 Symmetry 2 21 O #1 s 1 - 2 22 O #1 s 3 - 4 23 O #1 s 5 - 6 24 O #1 x 7 + 8 25 O #1 x 9 + 10 26 O #1 y 11 + 12 27 O #1 y 13 + 14 28 O #1 z 15 - 16 29 O #1 z 17 - 18 30 O #1 xx 19 - 20 31 O #1 xy 21 - 22 32 O #1 xz 23 + 24 33 O #1 yy 25 - 26 34 O #1 yz 27 + 28 35 O #1 zz 29 - 30 36 H #2 s 31 - 32 37 H #2 s 33 - 34 38 H #2 x 35 + 36 39 H #2 y 37 + 38 40 H #2 z 39 - 40 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 7 perturbation 2 in 2 (y-translation) perturbation number: 8 perturbation 3 in 1 (z-translation) perturbation number: 3 relation for x-direction : 1 = - ( 4 ) relation for y-direction : 2 = - ( 5 ) relation for z-direction : 3 = - ( 6 ) 6 6 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 x -16.9351868157 O #1 y -4.8924376300 O #1 z 2.8108599643 H #2 x -2.3394708342 H #2 y 4.4431573222 H #2 z -2.8108599643 O #1 1 -8.4675934078 -2.4462188150 1.4054299822 O #1 2 8.4675934078 2.4462188150 1.4054299822 H #2 1 -1.1697354171 2.2215786611 -1.4054299822 H #2 2 1.1697354171 -2.2215786611 -1.4054299822 Kinetic energy integral gradient -------------------------------- O #1 x -0.1074684497 O #1 y -1.1829473312 O #1 z 0.7396834483 H #2 x -0.3409954516 H #2 y 1.1753696456 H #2 z -0.7396834483 O #1 1 -0.0537342249 -0.5914736656 0.3698417242 O #1 2 0.0537342249 0.5914736656 0.3698417242 H #2 1 -0.1704977258 0.5876848228 -0.3698417242 H #2 2 0.1704977258 -0.5876848228 -0.3698417242 Nuclear attraction integral gradient ------------------------------------ O #1 x 31.4290933074 O #1 y 13.8864493942 O #1 z -8.0490793038 H #2 x 5.2583873810 H #2 y -12.7030638289 H #2 z 8.0490793038 O #1 1 15.7145466537 6.9432246971 -4.0245396519 O #1 2 -15.7145466537 -6.9432246971 -4.0245396519 H #2 1 2.6291936905 -6.3515319145 4.0245396519 H #2 2 -2.6291936905 6.3515319145 4.0245396519 Reorthonormalization gradient ----------------------------- O #1 x -0.2530610142 O #1 y -0.6502989546 O #1 z 0.3783951950 H #2 x -0.1435692599 H #2 y 0.5967883818 H #2 z -0.3783951950 O #1 1 -0.1265305071 -0.3251494773 0.1891975975 O #1 2 0.1265305071 0.3251494773 0.1891975975 H #2 1 -0.0717846300 0.2983941909 -0.1891975975 H #2 2 0.0717846300 -0.2983941909 -0.1891975975 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.18867373 -0.47956523 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.04 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ O #1 x -14.1334353356 O #1 y -7.1605448024 O #1 z 4.1200312040 H #2 x -2.4343458330 H #2 y 6.4875723280 H #2 z -4.1200312040 O #1 1 -7.0667176678 -3.5802724012 2.0600156020 O #1 2 7.0667176678 3.5802724012 2.0600156020 H #2 1 -1.2171729165 3.2437861640 -2.0600156020 H #2 2 1.2171729165 -3.2437861640 -2.0600156020 Evaluation of 2e integral derivatives required 0.68 seconds. Molecular gradient ------------------ O #1 x -0.0000583078 O #1 y 0.0002206759 O #1 z -0.0001094922 H #2 x 0.0000060022 H #2 y -0.0001761513 H #2 z 0.0001094922 O #1 1 -0.0000291539 0.0001103380 -0.0000547461 O #1 2 0.0000291539 -0.0001103380 -0.0000547461 H #2 1 0.0000030011 -0.0000880757 0.0000547461 H #2 2 -0.0000030011 0.0000880757 0.0000547461 Molecular gradient norm 0.327E-03 Total dipole moment ------------------- au Debye z 0.69565449 1.76819371 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 1.00000053644180D-002 cpu in intexp 6.00000321865082D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.7000 seconds. in runit xvdint 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513592174 0.8840903711 9.9926562402 Rotational constants (in MHz): 25523.1108170136 26504.3662592889 299572.3395896197 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 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 : 36.7851805187 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 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: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7851805187 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4531203127 0.4619001450D+01 largest error matrix element: 0.1879981613D+01 norm of error vector: 0.7744787366D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7168661953 0.4337377666D+01 largest error matrix element: 0.1474143186D+01 norm of error vector: 0.6997652456D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1484945218 0.4219255487D+01 largest error matrix element: 0.1128152588D+01 norm of error vector: 0.4957461326D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9642990597 0.1628336666D+01 largest error matrix element: -0.7127912052D+00 norm of error vector: 0.2946783081D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5857208466 0.6889394455D+00 largest error matrix element: -0.3540116837D+00 norm of error vector: 0.1491689261D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371804679 0.4264213382D+00 largest error matrix element: 0.1905466361D+00 norm of error vector: 0.7216062352D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731531758 0.1775798295D+00 largest error matrix element: -0.8500935971D-01 norm of error vector: 0.3450006417D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835974731 0.6632031837D-01 largest error matrix element: -0.8054532180D-03 norm of error vector: 0.4296733199D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836046059 0.1007223840D-02 largest error matrix element: -0.4575081978D-03 norm of error vector: 0.1468689448D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836056669 0.6658643111D-03 largest error matrix element: 0.1889193238D-03 norm of error vector: 0.4261471071D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836057685 0.2930813974D-03 largest error matrix element: -0.7486070329D-04 norm of error vector: 0.1603759572D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836057868 0.1570309725D-03 largest error matrix element: 0.1539880769D-04 norm of error vector: 0.4340910990D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836057879 0.3374744165D-04 largest error matrix element: -0.2725683378D-05 norm of error vector: 0.8576865673D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836057879 0.6693110580D-05 largest error matrix element: -0.4242021578D-06 norm of error vector: 0.1909124559D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836057879 0.4820626840D-06 largest error matrix element: -0.8985996918D-07 norm of error vector: 0.5357546826D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836057879 0.1840868752D-06 largest error matrix element: -0.1989782284D-07 norm of error vector: 0.8716860624D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836057879 0.2129547959D-07 largest error matrix element: -0.6056339305D-08 norm of error vector: 0.2964341029D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836057879 0.6402409047D-08 largest error matrix element: -0.2309555590D-08 norm of error vector: 0.9402999114D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836057879 0.3402251536D-08 largest error matrix element: -0.8444738424D-09 norm of error vector: 0.2213790024D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836057879 0.1295438451D-08 largest error matrix element: -0.3211384850D-09 norm of error vector: 0.7080233466D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836057879 0.4733356623D-09 largest error matrix element: -0.1371909225D-09 norm of error vector: 0.3085427181D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836057879 0.2658886930D-09 largest error matrix element: 0.3467270736D-10 norm of error vector: 0.9786400164D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836057879 0.7762695348D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6242997504 -561.2203783703 A A (1) 2 20 -20.6240120422 -561.2125493673 B B (2) 3 2 -1.4678231164 -39.9418285584 A A (1) 4 21 -1.2067413589 -32.8373738871 B B (2) 5 22 -0.7036053447 -19.1462334517 B B (2) 6 3 -0.6995008516 -19.0345435894 A A (1) 7 4 -0.5989256472 -16.2977304627 A A (1) 8 5 -0.5120430838 -13.9335161283 A A (1) 9 23 -0.4749751004 -12.9248366619 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1874022457 5.0995166149 A A (1) 11 24 0.1919299893 5.2227238028 B B (2) 12 25 0.3030197415 8.2456546900 B B (2) 13 26 0.8176248525 22.2488877022 B B (2) 14 7 0.8195617397 22.3015935198 A A (1) 15 27 1.1182887101 30.4304350005 B B (2) 16 8 1.1399138600 31.0188901226 A A (1) 17 9 1.1532284811 31.3812023856 A A (1) 18 28 1.2141734349 33.0396126323 B B (2) 19 29 1.2813883760 34.8686393197 B B (2) 20 10 1.3427946745 36.5396034963 A A (1) 21 30 1.4626973230 39.8023474726 B B (2) 22 11 1.5112299055 41.1229971251 A A (1) 23 31 1.6416664806 44.6723861914 B B (2) 24 12 1.6763465615 45.6160869891 A A (1) 25 13 1.9513716488 53.0999621011 A A (1) 26 32 2.0073780285 54.6239857986 B B (2) 27 14 2.4182200610 65.8036585016 A A (1) 28 33 2.4253123189 65.9966502494 B B (2) 29 15 2.7415936932 74.6031753063 A A (1) 30 16 2.7659020807 75.2646456392 A A (1) 31 34 2.8973363390 78.8411832710 B B (2) 32 17 3.2463567850 88.3385911397 A A (1) 33 35 3.2853401445 89.3993910725 B B (2) 34 36 3.4331623455 93.4218709908 B B (2) 35 18 3.5349988410 96.1930058762 A A (1) 36 37 3.8923245036 105.9164120509 B B (2) 37 19 3.9353736060 107.0878473898 A A (1) 38 38 4.2342873310 115.2217707641 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6242998 1 20 2.7659021 1 2 -1.4678231 1 21 3.2463568 1 3 -0.6995009 1 22 3.5349988 1 4 -0.5989256 1 23 3.9353736 1 5 -0.5120431 1 24 0.1919300 2 6 -20.6240120 2 25 0.3030197 2 7 -1.2067414 2 26 0.8176249 2 8 -0.7036053 2 27 1.1182887 2 9 -0.4749751 2 28 1.2141734 2 10 0.1874022 1 29 1.2813884 2 11 0.8195617 1 30 1.4626973 2 12 1.1399139 1 31 1.6416665 2 13 1.1532285 1 32 2.0073780 2 14 1.3427947 1 33 2.4253123 2 15 1.5112299 1 34 2.8973363 2 16 1.6763466 1 35 3.2853401 2 17 1.9513716 1 36 3.4331623 2 18 2.4182201 1 37 3.8923245 2 19 2.7415937 1 38 4.2342873 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 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 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783605787929 a.u. E2(AA) = -0.050038995199 a.u. E2(AB) = -0.291221069560 a.u. E2(TOT) = -0.391299059958 a.u. Total MBPT(2) energy = -151.174904847888 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04723 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02120 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793939212. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04723 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02120 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793939212. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500390 a.u. The AB contribution to the correlation energy is: -0.2912211 a.u. The total correlation energy is -0.391299059958 a.u. W(mnij) AB contribution = 0.0557020243 a.u. W(abef) AB contribution = 0.0618776841 a.u. W(mbej) AB contribution = -0.1462789805 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053284 0.0093844072 8 24 T2 AA 0.0000026628 0.0040750336 9 4 25 12 T2 AB 0.0000010825-0.0042151097 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446864 a.u. The AB contribution to the correlation energy is: -0.3035189 a.u. The total correlation energy is -0.392891672648 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93844072E-02. Largest element of DIIS residual : 0.93844072E-02. W(mnij) AB contribution = 0.0623248454 a.u. W(abef) AB contribution = 0.0685737517 a.u. W(mbej) AB contribution = -0.1748453580 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322105 0.0016145368 8 24 T2 AA 0.0000003378-0.0003135739 3 2 26 25 T2 AB 0.0000005301-0.0049337776 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442892 a.u. The AB contribution to the correlation energy is: -0.3137368 a.u. The total correlation energy is -0.402315307453 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49337776E-02. Largest element of DIIS residual : -0.49798462E-02. W(mnij) AB contribution = 0.0683737280 a.u. W(abef) AB contribution = 0.0753435392 a.u. W(mbej) AB contribution = -0.1951575191 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262994 0.0019462300 8 24 T2 AA 0.0000002782 0.0004774850 9 4 25 12 T2 AB 0.0000001702-0.0012715813 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437021 a.u. The AB contribution to the correlation energy is: -0.3161619 a.u. The total correlation energy is -0.403566185072 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19462300E-02. Largest element of DIIS residual : 0.13789841E-02. W(mnij) AB contribution = 0.0709026670 a.u. W(abef) AB contribution = 0.0781312959 a.u. W(mbej) AB contribution = -0.2047529175 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061043 0.0004492780 8 24 T2 AA 0.0000000460 0.0000694086 5 3 25 24 T2 AB 0.0000000460-0.0003131823 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434393 a.u. The AB contribution to the correlation energy is: -0.3179597 a.u. The total correlation energy is -0.404838213542 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44927801E-03. Largest element of DIIS residual : -0.25062456E-03. W(mnij) AB contribution = 0.0711699822 a.u. W(abef) AB contribution = 0.0784879219 a.u. W(mbej) AB contribution = -0.2058922016 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035636-0.0002523826 8 25 T2 AA 0.0000000110 0.0000256679 5 4 25 24 T2 AB 0.0000000121 0.0000903633 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433898 a.u. The AB contribution to the correlation energy is: -0.3181273 a.u. The total correlation energy is -0.404906965949 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25238258E-03. Largest element of DIIS residual : -0.19696131E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353365493. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03877 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135539701. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712160008 a.u. W(abef) AB contribution = 0.0785577990 a.u. W(mbej) AB contribution = -0.2061001943 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013161-0.0000945701 8 25 T2 AA 0.0000000044-0.0000071548 4 3 25 24 T2 AB 0.0000000046 0.0000358041 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433825 a.u. The AB contribution to the correlation energy is: -0.3181537 a.u. The total correlation energy is -0.404918743516 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94570059E-04. Largest element of DIIS residual : -0.56110763E-04. W(mnij) AB contribution = 0.0711930063 a.u. W(abef) AB contribution = 0.0785358688 a.u. W(mbej) AB contribution = -0.2060250218 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006280-0.0000486380 9 24 T2 AA 0.0000000022-0.0000045056 4 3 25 24 T2 AB 0.0000000016 0.0000126760 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433864 a.u. The AB contribution to the correlation energy is: -0.3181438 a.u. The total correlation energy is -0.404916551236 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48637985E-04. Largest element of DIIS residual : 0.30469206E-04. W(mnij) AB contribution = 0.0711951231 a.u. W(abef) AB contribution = 0.0785382155 a.u. W(mbej) AB contribution = -0.2060280095 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002528 0.0000238783 9 25 T2 AA 0.0000000007-0.0000018099 4 3 25 24 T2 AB 0.0000000007 0.0000047406 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433873 a.u. The AB contribution to the correlation energy is: -0.3181423 a.u. The total correlation energy is -0.404916906432 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23878308E-04. Largest element of DIIS residual : 0.18499184E-04. W(mnij) AB contribution = 0.0711932146 a.u. W(abef) AB contribution = 0.0785353758 a.u. W(mbej) AB contribution = -0.2060195548 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001365 0.0000127679 9 25 T2 AA 0.0000000003-0.0000004726 4 3 25 24 T2 AB 0.0000000003-0.0000034368 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181417 a.u. The total correlation energy is -0.404917385683 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12767865E-04. Largest element of DIIS residual : 0.83872577E-05. W(mnij) AB contribution = 0.0711942391 a.u. W(abef) AB contribution = 0.0785365008 a.u. W(mbej) AB contribution = -0.2060228007 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071243 9 25 T2 AA 0.0000000002 0.0000003637 5 3 25 24 T2 AB 0.0000000002-0.0000016184 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181420 a.u. The total correlation energy is -0.404917425824 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71243091E-05. Largest element of DIIS residual : 0.28534512E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355052827. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135113798. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711941210 a.u. W(abef) AB contribution = 0.0785363406 a.u. W(mbej) AB contribution = -0.2060224365 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017459 9 25 T2 AA 0.0000000001 0.0000002204 5 3 25 24 T2 AB 0.0000000001-0.0000008974 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917548142 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17458571E-05. Largest element of DIIS residual : 0.80054204E-06. W(mnij) AB contribution = 0.0711942147 a.u. W(abef) AB contribution = 0.0785365420 a.u. W(mbej) AB contribution = -0.2060230333 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005645 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001633 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181422 a.u. The total correlation energy is -0.404917519096 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56452386E-06. Largest element of DIIS residual : -0.29192358E-06. W(mnij) AB contribution = 0.0711941730 a.u. W(abef) AB contribution = 0.0785364974 a.u. W(mbej) AB contribution = -0.2060229021 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001292 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917513428 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12919635E-06. Largest element of DIIS residual : -0.83911930E-07. W(mnij) AB contribution = 0.0711941531 a.u. W(abef) AB contribution = 0.0785364754 a.u. W(mbej) AB contribution = -0.2060228273 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 24 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917507839 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65168046E-07. Largest element of DIIS residual : 0.24561786E-07. W(mnij) AB contribution = 0.0711941441 a.u. W(abef) AB contribution = 0.0785364624 a.u. W(mbej) AB contribution = -0.2060227857 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917507237 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21384634E-07. Largest element of DIIS residual : 0.16331248E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355051085. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135117117. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711941438 a.u. W(abef) AB contribution = 0.0785364612 a.u. W(mbej) AB contribution = -0.2060227821 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 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917508234 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94686158E-08. Largest element of DIIS residual : 0.67312207E-08. W(mnij) AB contribution = 0.0711941454 a.u. W(abef) AB contribution = 0.0785364633 a.u. W(mbej) AB contribution = -0.2060227881 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917508599 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62400065E-08. Largest element of DIIS residual : 0.38609909E-08. W(mnij) AB contribution = 0.0711941462 a.u. W(abef) AB contribution = 0.0785364642 a.u. W(mbej) AB contribution = -0.2060227911 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 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509072 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23179106E-08. Largest element of DIIS residual : 0.14337841E-08. W(mnij) AB contribution = 0.0711941465 a.u. W(abef) AB contribution = 0.0785364646 a.u. W(mbej) AB contribution = -0.2060227926 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 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509152 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12784988E-08. Largest element of DIIS residual : 0.70387905E-09. W(mnij) AB contribution = 0.0711941466 a.u. W(abef) AB contribution = 0.0785364647 a.u. W(mbej) AB contribution = -0.2060227928 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 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509184 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46979690E-09. Largest element of DIIS residual : -0.32199147E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355051211. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135117190. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711941466 a.u. W(abef) AB contribution = 0.0785364647 a.u. W(mbej) AB contribution = -0.2060227926 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509169 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20046785E-09. Largest element of DIIS residual : -0.75272334E-10. W(mnij) AB contribution = 0.0711941465 a.u. W(abef) AB contribution = 0.0785364646 a.u. W(mbej) AB contribution = -0.2060227925 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509155 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51614791E-10. Largest element of DIIS residual : -0.23913761E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509150 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391299059958 -151.174904847888 DIIS 1 -0.392891672648 -151.176497460577 DIIS 2 -0.402315307453 -151.185921095383 DIIS 3 -0.403566185072 -151.187171973001 DIIS 4 -0.404838213542 -151.188444001471 DIIS 5 -0.404906965949 -151.188512753879 DIIS 6 -0.404918743516 -151.188524531445 DIIS 7 -0.404916551236 -151.188522339165 DIIS 8 -0.404916906432 -151.188522694362 DIIS 9 -0.404917385683 -151.188523173612 DIIS 10 -0.404917425824 -151.188523213753 DIIS 11 -0.404917548142 -151.188523336072 DIIS 12 -0.404917519096 -151.188523307025 DIIS 13 -0.404917513428 -151.188523301357 DIIS 14 -0.404917507839 -151.188523295769 DIIS 15 -0.404917507237 -151.188523295166 DIIS 16 -0.404917508234 -151.188523296164 DIIS 17 -0.404917508599 -151.188523296528 DIIS 18 -0.404917509072 -151.188523297002 DIIS 19 -0.404917509152 -151.188523297082 DIIS 20 -0.404917509184 -151.188523297113 DIIS 21 -0.404917509169 -151.188523297098 DIIS 22 -0.404917509150 -151.188523297079 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.3100 seconds. in runit xvcc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0355051211. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3135117188. ----------------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0433701 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3181827 a.u. The total Lambda pseudoenergy is -0.404922983172 a.u. The AA contribution to the Lambda pseudoenergy is: -0.0433701 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3181827 a.u. The total Lambda pseudoenergy is -0.404922983172 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000291967-0.0015536999 8 24 L2 AA 0.0000004650-0.0005774673 5 4 27 25 L2 AB 0.0000002550 0.0021814734 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0422536 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3114629 a.u. The total Lambda pseudoenergy is -0.395969992768 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.21814734E-02. Largest element of DIIS residual : 0.21814734E-02. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000088163-0.0004377359 8 24 L2 AA 0.0000000616 0.0000710216 4 3 25 24 L2 AB 0.0000000469 0.0003977034 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423312 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3109343 a.u. The total Lambda pseudoenergy is -0.395596719989 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.43773587E-03. Largest element of DIIS residual : -0.30452222E-03. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000036536-0.0002874719 8 24 L2 AA 0.0000000253-0.0000243847 4 3 29 25 L2 AB 0.0000000193 0.0001677389 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423465 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3106867 a.u. The total Lambda pseudoenergy is -0.395379801951 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.28747193E-03. Largest element of DIIS residual : -0.22717902E-03. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000014437-0.0001200708 8 24 L2 AA 0.0000000088 0.0000113278 5 3 27 25 L2 AB 0.0000000062 0.0000377010 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423616 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105633 a.u. The total Lambda pseudoenergy is -0.395286603346 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.12007077E-03. Largest element of DIIS residual : 0.60215046E-04. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000006158 0.0000452502 9 24 L2 AA 0.0000000027-0.0000036036 9 3 25 12 L2 AB 0.0000000021-0.0000158629 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423682 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105399 a.u. The total Lambda pseudoenergy is -0.395276229622 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.45250248E-04. Largest element of DIIS residual : 0.30979262E-04. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01254 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 9 24 ]-0.00496 [ 3 14 ] 0.00494 [ 3 10 ] 0.00489 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00427 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0302086883. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05627 [ 3 3 25 25]-0.03692 [ 4 3 25 25]-0.03334 [ 3 4 25 25]-0.03334 [ 4 4 25 24] 0.03082 [ 4 4 24 25] 0.03082 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02187 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02087 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048363208. ----------------------------------------------------------------------------- After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000002539 0.0000202496 9 24 L2 AA 0.0000000010 0.0000015039 4 3 25 24 L2 AB 0.0000000007-0.0000065202 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105368 a.u. The total Lambda pseudoenergy is -0.395276082762 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.20249621E-04. Largest element of DIIS residual : -0.15392403E-04. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000001167-0.0000105072 9 25 L2 AA 0.0000000005 0.0000009884 9 4 25 12 L2 AB 0.0000000003-0.0000020397 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105375 a.u. The total Lambda pseudoenergy is -0.395276299642 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.10507175E-04. Largest element of DIIS residual : 0.66492564E-05. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000560-0.0000053821 9 25 L2 AA 0.0000000002 0.0000003507 4 3 25 24 L2 AB 0.0000000001 0.0000010862 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105383 a.u. The total Lambda pseudoenergy is -0.395276538912 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.53821143E-05. Largest element of DIIS residual : -0.33726230E-05. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000259-0.0000023032 9 25 L2 AA 0.0000000001-0.0000001091 9 3 25 12 L2 AB 0.0000000001 0.0000008617 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105386 a.u. The total Lambda pseudoenergy is -0.395276660758 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.23031518E-05. Largest element of DIIS residual : -0.10250137E-05. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000080-0.0000006706 8 25 L2 AA 0.0000000000-0.0000000508 9 5 25 12 L2 AB 0.0000000000 0.0000003696 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105385 a.u. The total Lambda pseudoenergy is -0.395276629705 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.67064276E-06. Largest element of DIIS residual : -0.30879617E-06. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00666 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00488 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00427 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301869289. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05626 [ 3 3 25 25]-0.03694 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03081 [ 4 4 24 25] 0.03081 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02405 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02187 [ 5 5 24 24]-0.02107 [ 4 4 24 24]-0.02087 [ 5 4 24 25] 0.01931 [ 4 5 25 24] 0.01931 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048414602. ----------------------------------------------------------------------------- After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000024-0.0000002225 8 25 L2 AA 0.0000000000-0.0000000235 5 3 25 24 L2 AB 0.0000000000 0.0000000904 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276576808 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.22247214E-06. Largest element of DIIS residual : -0.11613931E-06. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000008-0.0000000706 8 25 L2 AA 0.0000000000-0.0000000065 5 3 25 24 L2 AB 0.0000000000-0.0000000238 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276563304 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.70596943E-07. Largest element of DIIS residual : -0.38980999E-07. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000003-0.0000000275 8 25 L2 AA 0.0000000000-0.0000000018 4 3 25 24 L2 AB 0.0000000000-0.0000000122 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276563508 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.27545685E-07. Largest element of DIIS residual : -0.12658157E-07. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000104 9 24 L2 AA 0.0000000000 0.0000000007 5 4 25 24 L2 AB 0.0000000000-0.0000000043 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276564821 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.10380056E-07. Largest element of DIIS residual : -0.98028884E-08. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000066 9 24 L2 AA 0.0000000000-0.0000000005 4 3 25 24 L2 AB 0.0000000000 0.0000000014 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276565323 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.65700941E-08. Largest element of DIIS residual : 0.43268451E-08. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00666 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00488 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00427 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301869072. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05626 [ 3 3 25 25]-0.03694 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03081 [ 4 4 24 25] 0.03081 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02405 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02187 [ 5 5 24 24]-0.02107 [ 4 4 24 24]-0.02087 [ 5 4 24 25] 0.01931 [ 4 5 25 24] 0.01931 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048413743. ----------------------------------------------------------------------------- After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000-0.0000000038 9 24 L2 AA 0.0000000000-0.0000000003 4 3 25 24 L2 AB 0.0000000000 0.0000000006 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276565392 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.37838758E-08. Largest element of DIIS residual : -0.22725976E-08. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000017 9 25 L2 AA 0.0000000000-0.0000000001 4 3 25 24 L2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276565365 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.17327266E-08. Largest element of DIIS residual : 0.11704399E-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 0.0000000008 9 25 L2 AA 0.0000000000 0.0000000000 9 3 25 12 L2 AB 0.0000000000-0.0000000002 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276565353 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.80262223E-09. Largest element of DIIS residual : 0.22005721E-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 0.0000000002 9 25 L2 AA 0.0000000000 0.0000000000 5 3 25 24 L2 AB 0.0000000000-0.0000000001 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276565365 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.23371005E-09. Largest element of DIIS residual : 0.10617642E-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 0.0000000001 8 25 L2 AA 0.0000000000 0.0000000000 9 5 25 12 L2 AB 0.0000000000 0.0000000000 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276565369 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.74089174E-10. Largest element of DIIS residual : 0.41750330E-10. Amplitude equations converged in 20 iterations. The AA contribution to the Lambda pseudoenergy is: -0.0423691 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395276565380 a.u. s1 after singles, spin case 1 : 0.997860635746598 The AA contribution to the Lambda pseudoenergy is: 0.0000000 a.u. = 0.884349141223. A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.4600 seconds. in runit xlambda 0 GETMEM: Allocated 152 MB of memory in. CCSD density and intermediates are calculated. The iterative expansion of D(ai) converged after 15 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99993 1.99992 1.98562 1.98039 1.97571 1.97285 1.96476 1.96258 1.93098 0.06642 0.02667 0.02667 0.01798 0.01590 0.01078 0.00966 0.00582 0.00537 0.00536 0.00473 0.00464 0.00434 0.00426 0.00391 0.00309 0.00276 0.00270 0.00102 0.00098 0.00070 0.00067 0.00063 0.00062 0.00058 0.00045 0.00040 0.00009 0.00006 Trace of density matrix : 18.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.2900 seconds. in runit xdens 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xbcktrn 0 GETMEM: Allocated 152 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 1 symmetry operations Rotation about the Z-axis Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 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 Atomic type number 2 -------------------- 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 Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 O #1 x 1 7 O #1 y 2 8 O #1 z 3 9 H #2 x 4 10 H #2 y 5 11 H #2 z 6 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 O #1 1 x 1.3679310641 2 y 0.1152527345 3 z -0.0561783156 4 O #1 2 x -1.3679310641 5 y -0.1152527345 6 z -0.0561783156 7 H #2 1 x 1.7996959869 8 y -1.3903146086 9 z 0.8915906343 10 H #2 2 x -1.7996959869 11 y 1.3903146086 12 z 0.8915906343 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 6 Symmetry 1 1 O #1 x 1 - 4 2 O #1 y 2 - 5 3 O #1 z 3 + 6 4 H #2 x 7 - 10 5 H #2 y 8 - 11 6 H #2 z 9 + 12 Symmetry 2 7 O #1 x 1 + 4 8 O #1 y 2 + 5 9 O #1 z 3 - 6 10 H #2 x 7 + 10 11 H #2 y 8 + 11 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 20 20 Symmetry 1 1 O #1 s 1 + 2 2 O #1 s 3 + 4 3 O #1 s 5 + 6 4 O #1 x 7 - 8 5 O #1 x 9 - 10 6 O #1 y 11 - 12 7 O #1 y 13 - 14 8 O #1 z 15 + 16 9 O #1 z 17 + 18 10 O #1 xx 19 + 20 11 O #1 xy 21 + 22 12 O #1 xz 23 - 24 13 O #1 yy 25 + 26 14 O #1 yz 27 - 28 15 O #1 zz 29 + 30 16 H #2 s 31 + 32 17 H #2 s 33 + 34 18 H #2 x 35 - 36 19 H #2 y 37 - 38 20 H #2 z 39 + 40 Symmetry 2 21 O #1 s 1 - 2 22 O #1 s 3 - 4 23 O #1 s 5 - 6 24 O #1 x 7 + 8 25 O #1 x 9 + 10 26 O #1 y 11 + 12 27 O #1 y 13 + 14 28 O #1 z 15 - 16 29 O #1 z 17 - 18 30 O #1 xx 19 - 20 31 O #1 xy 21 - 22 32 O #1 xz 23 + 24 33 O #1 yy 25 - 26 34 O #1 yz 27 + 28 35 O #1 zz 29 - 30 36 H #2 s 31 - 32 37 H #2 s 33 - 34 38 H #2 x 35 + 36 39 H #2 y 37 + 38 40 H #2 z 39 - 40 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 7 perturbation 2 in 2 (y-translation) perturbation number: 8 perturbation 3 in 1 (z-translation) perturbation number: 3 relation for x-direction : 1 = - ( 4 ) relation for y-direction : 2 = - ( 5 ) relation for z-direction : 3 = - ( 6 ) 6 6 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 x -16.9334311933 O #1 y -4.8934176405 O #1 z 2.8123639450 H #2 x -2.3413490600 H #2 y 4.4437758439 H #2 z -2.8123639450 O #1 1 -8.4667155966 -2.4467088202 1.4061819725 O #1 2 8.4667155966 2.4467088202 1.4061819725 H #2 1 -1.1706745300 2.2218879219 -1.4061819725 H #2 2 1.1706745300 -2.2218879219 -1.4061819725 Kinetic energy integral gradient -------------------------------- O #1 x -0.1069473310 O #1 y -1.1830876740 O #1 z 0.7401258871 H #2 x -0.3416671362 H #2 y 1.1756046620 H #2 z -0.7401258871 O #1 1 -0.0534736655 -0.5915438370 0.3700629435 O #1 2 0.0534736655 0.5915438370 0.3700629435 H #2 1 -0.1708335681 0.5878023310 -0.3700629435 H #2 2 0.1708335681 -0.5878023310 -0.3700629435 Nuclear attraction integral gradient ------------------------------------ O #1 x 31.4253898097 O #1 y 13.8855721858 O #1 z -8.0522787315 H #2 x 5.2648795766 H #2 y -12.7030809446 H #2 z 8.0522787315 O #1 1 15.7126949048 6.9427860929 -4.0261393658 O #1 2 -15.7126949048 -6.9427860929 -4.0261393658 H #2 1 2.6324397883 -6.3515404723 4.0261393658 H #2 2 -2.6324397883 6.3515404723 4.0261393658 Reorthonormalization gradient ----------------------------- O #1 x -0.2529003270 O #1 y -0.6502620449 O #1 z 0.3785525951 H #2 x -0.1438718708 H #2 y 0.5968002964 H #2 z -0.3785525951 O #1 1 -0.1264501635 -0.3251310224 0.1892762975 O #1 2 0.1264501635 0.3251310224 0.1892762975 H #2 1 -0.0719359354 0.2984001482 -0.1892762975 H #2 2 0.0719359354 -0.2984001482 -0.1892762975 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.18855699 -0.47926849 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.04 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ O #1 x -14.1320525830 O #1 y -7.1590255644 O #1 z 4.1213458793 H #2 x -2.4379975855 H #2 y 6.4870763553 H #2 z -4.1213458793 O #1 1 -7.0660262915 -3.5795127822 2.0606729396 O #1 2 7.0660262915 3.5795127822 2.0606729396 H #2 1 -1.2189987928 3.2435381776 -2.0606729396 H #2 2 1.2189987928 -3.2435381776 -2.0606729396 Evaluation of 2e integral derivatives required 0.67 seconds. Molecular gradient ------------------ O #1 x 0.0000583754 O #1 y -0.0002207379 O #1 z 0.0001095749 H #2 x -0.0000060760 H #2 y 0.0001762129 H #2 z -0.0001095749 O #1 1 0.0000291877 -0.0001103690 0.0000547874 O #1 2 -0.0000291877 0.0001103690 0.0000547874 H #2 1 -0.0000030380 0.0000881065 -0.0000547874 H #2 2 0.0000030380 -0.0000881065 -0.0000547874 Molecular gradient norm 0.327E-03 Total dipole moment ------------------- au Debye z 0.69577123 1.76849044 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 9.99999046325684D-003 cpu in intexp 7.99999907612801D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.7000 seconds. in runit xvdint 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561975 0.8841260340 9.9920131053 Rotational constants (in MHz): 25523.0202833615 26505.4354050784 299553.0588868322 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 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 : 36.7853572245 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.33000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 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: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7853572245 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4531451569 0.4619004736D+01 largest error matrix element: -0.1879997147D+01 norm of error vector: 0.7744825001D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7171100009 0.4337390960D+01 largest error matrix element: 0.1474153316D+01 norm of error vector: 0.6997506528D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1486253024 0.4219299760D+01 largest error matrix element: 0.1128155949D+01 norm of error vector: 0.4957356821D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9644477071 0.1628318208D+01 largest error matrix element: 0.7127797828D+00 norm of error vector: 0.2946556708D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5857693701 0.6888965784D+00 largest error matrix element: -0.3539770676D+00 norm of error vector: 0.1491507492D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371931124 0.4263722931D+00 largest error matrix element: -0.1905229665D+00 norm of error vector: 0.7215000771D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731553554 0.1775582611D+00 largest error matrix element: -0.8499665991D-01 norm of error vector: 0.3449416414D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835960432 0.6630930606D-01 largest error matrix element: 0.8052016791D-03 norm of error vector: 0.4294609816D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836031679 0.1006260488D-02 largest error matrix element: -0.4573837425D-03 norm of error vector: 0.1467876760D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836042279 0.6656792851D-03 largest error matrix element: -0.1889037905D-03 norm of error vector: 0.4260497719D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836043295 0.2931134614D-03 largest error matrix element: 0.7484713566D-04 norm of error vector: 0.1603373423D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836043477 0.1570284674D-03 largest error matrix element: 0.1539310192D-04 norm of error vector: 0.4339399136D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836043489 0.3373707917D-04 largest error matrix element: -0.2724802577D-05 norm of error vector: 0.8574296438D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836043489 0.6691464658D-05 largest error matrix element: 0.4243085189D-06 norm of error vector: 0.1909131020D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836043489 0.4819694408D-06 largest error matrix element: 0.8981941962D-07 norm of error vector: 0.5356217240D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836043489 0.1839992110D-06 largest error matrix element: -0.1988787899D-07 norm of error vector: 0.8711315660D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836043489 0.2128327099D-07 largest error matrix element: -0.6062328261D-08 norm of error vector: 0.2963100337D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836043489 0.6397896102D-08 largest error matrix element: 0.2305009439D-08 norm of error vector: 0.9389971773D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836043489 0.3395744616D-08 largest error matrix element: 0.8427717432D-09 norm of error vector: 0.2208943954D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836043489 0.1292492668D-08 largest error matrix element: 0.3206357828D-09 norm of error vector: 0.7067965318D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836043489 0.4725968783D-09 largest error matrix element: 0.1369783999D-09 norm of error vector: 0.3080360835D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836043489 0.2656322801D-09 largest error matrix element: -0.3455547702D-10 norm of error vector: 0.9759464743D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836043489 0.7741304819D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6242996658 -561.2203760678 A A (1) 2 20 -20.6240119618 -561.2125471804 B B (2) 3 2 -1.4678297336 -39.9420086240 A A (1) 4 21 -1.2067363937 -32.8372387748 B B (2) 5 22 -0.7036337146 -19.1470054406 B B (2) 6 3 -0.6994640292 -19.0335415918 A A (1) 7 4 -0.5989317235 -16.2978958085 A A (1) 8 5 -0.5120715793 -13.9342915389 A A (1) 9 23 -0.4749550074 -12.9242898997 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1874039974 5.0995642819 A A (1) 11 24 0.1919401461 5.2230001848 B B (2) 12 25 0.3030073930 8.2453186678 B B (2) 13 26 0.8176292354 22.2490069691 B B (2) 14 7 0.8195593643 22.3015288801 A A (1) 15 27 1.1182788182 30.4301658274 B B (2) 16 8 1.1398987649 31.0184793596 A A (1) 17 9 1.1531822187 31.3799435115 A A (1) 18 28 1.2141696256 33.0395089730 B B (2) 19 29 1.2813904026 34.8686944674 B B (2) 20 10 1.3428225489 36.5403620054 A A (1) 21 30 1.4626557184 39.8012153452 B B (2) 22 11 1.5112575831 41.1237502794 A A (1) 23 31 1.6416410853 44.6716951451 B B (2) 24 12 1.6763838501 45.6171016729 A A (1) 25 13 1.9514029263 53.1008132107 A A (1) 26 32 2.0073900674 54.6243133975 B B (2) 27 14 2.4181961940 65.8030090416 A A (1) 28 33 2.4253192655 65.9968392780 B B (2) 29 15 2.7415338288 74.6015462987 A A (1) 30 16 2.7658818478 75.2640950691 A A (1) 31 34 2.8974486986 78.8442407550 B B (2) 32 17 3.2464058045 88.3399250404 A A (1) 33 35 3.2852975693 89.3982325328 B B (2) 34 36 3.4330990184 93.4201477572 B B (2) 35 18 3.5350161873 96.1934778957 A A (1) 36 37 3.8923177767 105.9162290028 B B (2) 37 19 3.9353303479 107.0866702661 A A (1) 38 38 4.2343307341 115.2229518325 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6242997 1 20 2.7658818 1 2 -1.4678297 1 21 3.2464058 1 3 -0.6994640 1 22 3.5350162 1 4 -0.5989317 1 23 3.9353303 1 5 -0.5120716 1 24 0.1919401 2 6 -20.6240120 2 25 0.3030074 2 7 -1.2067364 2 26 0.8176292 2 8 -0.7036337 2 27 1.1182788 2 9 -0.4749550 2 28 1.2141696 2 10 0.1874040 1 29 1.2813904 2 11 0.8195594 1 30 1.4626557 2 12 1.1398988 1 31 1.6416411 2 13 1.1531822 1 32 2.0073901 2 14 1.3428225 1 33 2.4253193 2 15 1.5112576 1 34 2.8974487 2 16 1.6763839 1 35 3.2852976 2 17 1.9514029 1 36 3.4330990 2 18 2.4181962 1 37 3.8923178 2 19 2.7415338 1 38 4.2343307 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 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 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783604348903 a.u. E2(AA) = -0.050039355879 a.u. E2(AB) = -0.291222505999 a.u. E2(TOT) = -0.391301217756 a.u. Total MBPT(2) energy = -151.174905566659 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04724 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02116 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01874 [ 4 9 25 12] 0.01874 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793954643. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04724 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02116 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01874 [ 4 9 25 12] 0.01874 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793954643. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500394 a.u. The AB contribution to the correlation energy is: -0.2912225 a.u. The total correlation energy is -0.391301217756 a.u. W(mnij) AB contribution = 0.0557024397 a.u. W(abef) AB contribution = 0.0618782724 a.u. W(mbej) AB contribution = -0.1462798416 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053313 0.0093848461 8 24 T2 AA 0.0000026628 0.0040712561 9 4 25 12 T2 AB 0.0000010825-0.0042154210 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446866 a.u. The AB contribution to the correlation energy is: -0.3035197 a.u. The total correlation energy is -0.392892890925 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93848461E-02. Largest element of DIIS residual : 0.93848461E-02. W(mnij) AB contribution = 0.0623249867 a.u. W(abef) AB contribution = 0.0685739898 a.u. W(mbej) AB contribution = -0.1748455720 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322092 0.0016143320 8 24 T2 AA 0.0000003378-0.0003135758 3 2 26 25 T2 AB 0.0000005301-0.0049338244 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442895 a.u. The AB contribution to the correlation energy is: -0.3137379 a.u. The total correlation energy is -0.402316819831 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49338244E-02. Largest element of DIIS residual : -0.49799132E-02. W(mnij) AB contribution = 0.0683738245 a.u. W(abef) AB contribution = 0.0753437632 a.u. W(mbej) AB contribution = -0.1951575490 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262976 0.0019461230 8 24 T2 AA 0.0000002783 0.0004770610 9 4 25 12 T2 AB 0.0000001702-0.0012715466 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437023 a.u. The AB contribution to the correlation energy is: -0.3161629 a.u. The total correlation energy is -0.403567588289 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19461230E-02. Largest element of DIIS residual : 0.13788497E-02. W(mnij) AB contribution = 0.0709028744 a.u. W(abef) AB contribution = 0.0781316488 a.u. W(mbej) AB contribution = -0.2047533684 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061026 0.0004491450 8 24 T2 AA 0.0000000460 0.0000694185 5 3 25 24 T2 AB 0.0000000460-0.0003132000 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434395 a.u. The AB contribution to the correlation energy is: -0.3179608 a.u. The total correlation energy is -0.404839666144 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44914495E-03. Largest element of DIIS residual : -0.25053596E-03. W(mnij) AB contribution = 0.0711701910 a.u. W(abef) AB contribution = 0.0784882770 a.u. W(mbej) AB contribution = -0.2058926623 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035624-0.0002523101 8 25 T2 AA 0.0000000110 0.0000256779 5 4 25 24 T2 AB 0.0000000121 0.0000903652 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433900 a.u. The AB contribution to the correlation energy is: -0.3181284 a.u. The total correlation energy is -0.404908414085 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25231005E-03. Largest element of DIIS residual : -0.19692296E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 4 12 ]-0.00730 [ 3 18 ] 0.00730 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00583 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353360166. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02171 [ 5 4 24 25] 0.02030 [ 4 5 25 24] 0.02030 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135549705. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712162121 a.u. W(abef) AB contribution = 0.0785581550 a.u. W(mbej) AB contribution = -0.2061006634 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013158-0.0000945473 8 25 T2 AA 0.0000000044-0.0000071453 4 3 25 24 T2 AB 0.0000000046 0.0000358073 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433827 a.u. The AB contribution to the correlation energy is: -0.3181547 a.u. The total correlation energy is -0.404920189635 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94547275E-04. Largest element of DIIS residual : -0.56135490E-04. W(mnij) AB contribution = 0.0711932232 a.u. W(abef) AB contribution = 0.0785362313 a.u. W(mbej) AB contribution = -0.2060255143 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006278-0.0000486082 9 24 T2 AA 0.0000000022-0.0000045061 4 3 25 24 T2 AB 0.0000000016 0.0000126755 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433866 a.u. The AB contribution to the correlation energy is: -0.3181449 a.u. The total correlation energy is -0.404917997518 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48608165E-04. Largest element of DIIS residual : 0.30475415E-04. W(mnij) AB contribution = 0.0711953416 a.u. W(abef) AB contribution = 0.0785385795 a.u. W(mbej) AB contribution = -0.2060285085 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002528 0.0000238726 9 25 T2 AA 0.0000000007-0.0000018086 4 3 25 24 T2 AB 0.0000000007 0.0000047394 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433875 a.u. The AB contribution to the correlation energy is: -0.3181434 a.u. The total correlation energy is -0.404918352744 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23872647E-04. Largest element of DIIS residual : 0.18492231E-04. W(mnij) AB contribution = 0.0711934334 a.u. W(abef) AB contribution = 0.0785357404 a.u. W(mbej) AB contribution = -0.2060200558 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001365 0.0000127685 9 25 T2 AA 0.0000000003-0.0000004730 4 3 25 24 T2 AB 0.0000000003-0.0000034354 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181428 a.u. The total correlation energy is -0.404918832042 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12768463E-04. Largest element of DIIS residual : 0.83878303E-05. W(mnij) AB contribution = 0.0711944576 a.u. W(abef) AB contribution = 0.0785368651 a.u. W(mbej) AB contribution = -0.2060233008 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071236 9 25 T2 AA 0.0000000002 0.0000003637 5 3 25 24 T2 AB 0.0000000002-0.0000016184 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181430 a.u. The total correlation energy is -0.404918871981 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71235887E-05. Largest element of DIIS residual : 0.28531237E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355046509. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135123980. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711943392 a.u. W(abef) AB contribution = 0.0785367046 a.u. W(mbej) AB contribution = -0.2060229356 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017459 9 25 T2 AA 0.0000000001 0.0000002203 5 3 25 24 T2 AB 0.0000000001-0.0000008975 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918994189 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17459214E-05. Largest element of DIIS residual : 0.80037079E-06. W(mnij) AB contribution = 0.0711944328 a.u. W(abef) AB contribution = 0.0785369058 a.u. W(mbej) AB contribution = -0.2060235319 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005646 9 25 T2 AA 0.0000000000 0.0000000738 5 3 25 24 T2 AB 0.0000000000 0.0000001633 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918965130 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56455369E-06. Largest element of DIIS residual : -0.29211205E-06. W(mnij) AB contribution = 0.0711943912 a.u. W(abef) AB contribution = 0.0785368613 a.u. W(mbej) AB contribution = -0.2060234008 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001291 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918959454 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12905175E-06. Largest element of DIIS residual : -0.83886456E-07. W(mnij) AB contribution = 0.0711943712 a.u. W(abef) AB contribution = 0.0785368392 a.u. W(mbej) AB contribution = -0.2060233259 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 24 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918953869 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65182995E-07. Largest element of DIIS residual : 0.24559681E-07. W(mnij) AB contribution = 0.0711943622 a.u. W(abef) AB contribution = 0.0785368263 a.u. W(mbej) AB contribution = -0.2060232843 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918953267 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21386836E-07. Largest element of DIIS residual : 0.16328034E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355044766. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135127295. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711943620 a.u. W(abef) AB contribution = 0.0785368251 a.u. W(mbej) AB contribution = -0.2060232808 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 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918954263 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94756615E-08. Largest element of DIIS residual : 0.67358911E-08. W(mnij) AB contribution = 0.0711943635 a.u. W(abef) AB contribution = 0.0785368271 a.u. W(mbej) AB contribution = -0.2060232868 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918954627 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62416294E-08. Largest element of DIIS residual : 0.38611876E-08. W(mnij) AB contribution = 0.0711943643 a.u. W(abef) AB contribution = 0.0785368280 a.u. W(mbej) AB contribution = -0.2060232897 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 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955101 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23184176E-08. Largest element of DIIS residual : 0.14334609E-08. W(mnij) AB contribution = 0.0711943647 a.u. W(abef) AB contribution = 0.0785368285 a.u. W(mbej) AB contribution = -0.2060232912 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 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955181 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12789800E-08. Largest element of DIIS residual : 0.70437173E-09. W(mnij) AB contribution = 0.0711943647 a.u. W(abef) AB contribution = 0.0785368285 a.u. W(mbej) AB contribution = -0.2060232914 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 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955212 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46979045E-09. Largest element of DIIS residual : -0.32240638E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355044892. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135127369. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711943647 a.u. W(abef) AB contribution = 0.0785368285 a.u. W(mbej) AB contribution = -0.2060232913 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955197 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20062189E-09. Largest element of DIIS residual : -0.75386616E-10. W(mnij) AB contribution = 0.0711943646 a.u. W(abef) AB contribution = 0.0785368284 a.u. W(mbej) AB contribution = -0.2060232911 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955183 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51791547E-10. Largest element of DIIS residual : -0.24026000E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955178 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391301217756 -151.174905566659 DIIS 1 -0.392892890925 -151.176497239828 DIIS 2 -0.402316819831 -151.185921168734 DIIS 3 -0.403567588289 -151.187171937191 DIIS 4 -0.404839666144 -151.188444015047 DIIS 5 -0.404908414085 -151.188512762987 DIIS 6 -0.404920189635 -151.188524538538 DIIS 7 -0.404917997518 -151.188522346421 DIIS 8 -0.404918352744 -151.188522701647 DIIS 9 -0.404918832042 -151.188523180945 DIIS 10 -0.404918871981 -151.188523220884 DIIS 11 -0.404918994189 -151.188523343092 DIIS 12 -0.404918965130 -151.188523314032 DIIS 13 -0.404918959454 -151.188523308357 DIIS 14 -0.404918953869 -151.188523302771 DIIS 15 -0.404918953267 -151.188523302169 DIIS 16 -0.404918954263 -151.188523303166 DIIS 17 -0.404918954627 -151.188523303530 DIIS 18 -0.404918955101 -151.188523304003 DIIS 19 -0.404918955181 -151.188523304084 DIIS 20 -0.404918955212 -151.188523304115 DIIS 21 -0.404918955197 -151.188523304100 DIIS 22 -0.404918955178 -151.188523304081 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.2100 seconds. in runit xvcc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0355044893. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3135127367. ----------------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0433703 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3181838 a.u. The total Lambda pseudoenergy is -0.404924424349 a.u. The AA contribution to the Lambda pseudoenergy is: -0.0433703 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3181838 a.u. The total Lambda pseudoenergy is -0.404924424349 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000291962-0.0015537088 8 24 L2 AA 0.0000004650-0.0005774104 5 4 27 25 L2 AB 0.0000002550 0.0021815540 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0422537 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3114639 a.u. The total Lambda pseudoenergy is -0.395971276110 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.21815540E-02. Largest element of DIIS residual : 0.21815540E-02. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000088163-0.0004377379 8 24 L2 AA 0.0000000616 0.0000709834 4 3 25 24 L2 AB 0.0000000469 0.0003977167 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423314 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3109353 a.u. The total Lambda pseudoenergy is -0.395598025690 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.43773787E-03. Largest element of DIIS residual : -0.30454332E-03. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000036532-0.0002874621 8 24 L2 AA 0.0000000253-0.0000243915 4 3 29 25 L2 AB 0.0000000193 0.0001677370 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423467 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3106877 a.u. The total Lambda pseudoenergy is -0.395381105334 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.28746208E-03. Largest element of DIIS residual : -0.22716335E-03. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000014433-0.0001200585 8 24 L2 AA 0.0000000088 0.0000113278 5 3 27 25 L2 AB 0.0000000062 0.0000377032 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423618 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105643 a.u. The total Lambda pseudoenergy is -0.395287906875 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.12005853E-03. Largest element of DIIS residual : 0.60205266E-04. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000006156 0.0000452155 9 24 L2 AA 0.0000000027-0.0000036001 9 3 25 12 L2 AB 0.0000000021-0.0000158616 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423683 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105409 a.u. The total Lambda pseudoenergy is -0.395277534214 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.45215482E-04. Largest element of DIIS residual : 0.30950898E-04. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01254 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00652 [ 4 12 ]-0.00624 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 9 24 ]-0.00495 [ 3 14 ] 0.00494 [ 3 10 ] 0.00489 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00428 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0302083567. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05627 [ 3 3 25 25]-0.03692 [ 4 3 25 25]-0.03334 [ 3 4 25 25]-0.03334 [ 4 4 25 24] 0.03081 [ 4 4 24 25] 0.03081 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02293 [ 4 5 25 25]-0.02293 [ 9 9 12 12]-0.02183 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02087 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048372425. ----------------------------------------------------------------------------- After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000002538 0.0000202397 9 24 L2 AA 0.0000000010 0.0000015024 4 3 25 24 L2 AB 0.0000000007-0.0000065204 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105378 a.u. The total Lambda pseudoenergy is -0.395277386828 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.20239676E-04. Largest element of DIIS residual : -0.15384733E-04. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000001167-0.0000105048 9 25 L2 AA 0.0000000005 0.0000009871 9 4 25 12 L2 AB 0.0000000003-0.0000020397 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423696 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105385 a.u. The total Lambda pseudoenergy is -0.395277603649 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.10504810E-04. Largest element of DIIS residual : 0.66454355E-05. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000560-0.0000053810 9 25 L2 AA 0.0000000002 0.0000003506 4 3 25 24 L2 AB 0.0000000001 0.0000010861 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105392 a.u. The total Lambda pseudoenergy is -0.395277842932 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.53809808E-05. Largest element of DIIS residual : -0.33709889E-05. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000259-0.0000023026 9 25 L2 AA 0.0000000001-0.0000001089 9 3 25 12 L2 AB 0.0000000001 0.0000008617 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105395 a.u. The total Lambda pseudoenergy is -0.395277964816 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.23025565E-05. Largest element of DIIS residual : -0.10247234E-05. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000080-0.0000006703 8 25 L2 AA 0.0000000000-0.0000000507 9 5 25 12 L2 AB 0.0000000000 0.0000003697 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105395 a.u. The total Lambda pseudoenergy is -0.395277933723 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.67034199E-06. Largest element of DIIS residual : -0.30844375E-06. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00653 [ 4 12 ]-0.00624 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00495 [ 3 10 ] 0.00490 [ 9 24 ]-0.00488 [ 9 26 ] 0.00442 [ 7 25 ]-0.00430 [ 4 20 ]-0.00428 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301866140. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05626 [ 3 3 25 25]-0.03694 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03081 [ 4 4 24 25] 0.03081 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02183 [ 5 5 24 24]-0.02107 [ 4 4 24 24]-0.02086 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048423799. ----------------------------------------------------------------------------- After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000023-0.0000002222 8 25 L2 AA 0.0000000000-0.0000000235 5 3 25 24 L2 AB 0.0000000000 0.0000000905 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105394 a.u. The total Lambda pseudoenergy is -0.395277880776 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.22222927E-06. Largest element of DIIS residual : -0.11595788E-06. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000008-0.0000000705 8 25 L2 AA 0.0000000000-0.0000000065 5 3 25 24 L2 AB 0.0000000000-0.0000000237 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105393 a.u. The total Lambda pseudoenergy is -0.395277867261 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.70451738E-07. Largest element of DIIS residual : -0.38829961E-07. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000003-0.0000000274 8 25 L2 AA 0.0000000000-0.0000000018 4 3 25 24 L2 AB 0.0000000000-0.0000000122 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105393 a.u. The total Lambda pseudoenergy is -0.395277867457 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.27445855E-07. Largest element of DIIS residual : -0.12601500E-07. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000103 9 24 L2 AA 0.0000000000 0.0000000007 5 4 25 24 L2 AB 0.0000000000-0.0000000043 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105393 a.u. The total Lambda pseudoenergy is -0.395277868763 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.10332974E-07. Largest element of DIIS residual : -0.97681147E-08. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000065 9 24 L2 AA 0.0000000000-0.0000000005 4 3 25 24 L2 AB 0.0000000000 0.0000000014 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105393 a.u. The total Lambda pseudoenergy is -0.395277869262 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.65478854E-08. Largest element of DIIS residual : 0.43058573E-08. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00653 [ 4 12 ]-0.00624 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00495 [ 3 10 ] 0.00490 [ 9 24 ]-0.00488 [ 9 26 ] 0.00442 [ 7 25 ]-0.00430 [ 4 20 ]-0.00428 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301865917. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05626 [ 3 3 25 25]-0.03694 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03081 [ 4 4 24 25] 0.03081 [ 5 5 25 25]-0.02845 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02183 [ 5 5 24 24]-0.02107 [ 4 4 24 24]-0.02086 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048422937. ----------------------------------------------------------------------------- After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000-0.0000000038 9 24 L2 AA 0.0000000000-0.0000000003 4 3 25 24 L2 AB 0.0000000000 0.0000000006 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105393 a.u. The total Lambda pseudoenergy is -0.395277869332 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.37733126E-08. Largest element of DIIS residual : -0.22664433E-08. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000017 9 25 L2 AA 0.0000000000-0.0000000001 4 3 25 24 L2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105393 a.u. The total Lambda pseudoenergy is -0.395277869305 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.17264444E-08. Largest element of DIIS residual : 0.11673346E-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 0.0000000008 9 25 L2 AA 0.0000000000 0.0000000000 9 3 25 12 L2 AB 0.0000000000-0.0000000002 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105393 a.u. The total Lambda pseudoenergy is -0.395277869293 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.80064523E-09. Largest element of DIIS residual : 0.21940958E-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 0.0000000002 9 25 L2 AA 0.0000000000 0.0000000000 5 3 25 24 L2 AB 0.0000000000-0.0000000001 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105393 a.u. The total Lambda pseudoenergy is -0.395277869305 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.23359589E-09. Largest element of DIIS residual : 0.10564403E-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 0.0000000001 8 25 L2 AA 0.0000000000 0.0000000000 9 5 25 12 L2 AB 0.0000000000 0.0000000000 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105393 a.u. The total Lambda pseudoenergy is -0.395277869309 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.73732069E-10. Largest element of DIIS residual : 0.41514311E-10. Amplitude equations converged in 20 iterations. The AA contribution to the Lambda pseudoenergy is: -0.0423693 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105393 a.u. The total Lambda pseudoenergy is -0.395277869320 a.u. s1 after singles, spin case 1 : 0.997860696621150 The AA contribution to the Lambda pseudoenergy is: 0.0000000 a.u. = 0.884348550487. A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.5700 seconds. in runit xlambda 0 GETMEM: Allocated 152 MB of memory in. CCSD density and intermediates are calculated. The iterative expansion of D(ai) converged after 15 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99993 1.99992 1.98562 1.98039 1.97571 1.97285 1.96476 1.96257 1.93098 0.06642 0.02667 0.02667 0.01798 0.01590 0.01078 0.00966 0.00582 0.00537 0.00536 0.00473 0.00464 0.00434 0.00426 0.00391 0.00309 0.00276 0.00270 0.00102 0.00098 0.00070 0.00067 0.00063 0.00062 0.00058 0.00045 0.00040 0.00009 0.00006 Trace of density matrix : 18.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.2800 seconds. in runit xdens 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xanti 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xbcktrn 0 GETMEM: Allocated 152 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 1 symmetry operations Rotation about the Z-axis Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 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 Atomic type number 2 -------------------- 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 Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 O #1 x 1 7 O #1 y 2 8 O #1 z 3 9 H #2 x 4 10 H #2 y 5 11 H #2 z 6 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 O #1 1 x 1.3679331325 2 y 0.1152622283 3 z -0.0561567929 4 O #1 2 x -1.3679331325 5 y -0.1152622283 6 z -0.0561567929 7 H #2 1 x 1.7994722954 8 y -1.3906040806 9 z 0.8912490531 10 H #2 2 x -1.7994722954 11 y 1.3906040806 12 z 0.8912490531 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 6 Symmetry 1 1 O #1 x 1 - 4 2 O #1 y 2 - 5 3 O #1 z 3 + 6 4 H #2 x 7 - 10 5 H #2 y 8 - 11 6 H #2 z 9 + 12 Symmetry 2 7 O #1 x 1 + 4 8 O #1 y 2 + 5 9 O #1 z 3 - 6 10 H #2 x 7 + 10 11 H #2 y 8 + 11 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 20 20 Symmetry 1 1 O #1 s 1 + 2 2 O #1 s 3 + 4 3 O #1 s 5 + 6 4 O #1 x 7 - 8 5 O #1 x 9 - 10 6 O #1 y 11 - 12 7 O #1 y 13 - 14 8 O #1 z 15 + 16 9 O #1 z 17 + 18 10 O #1 xx 19 + 20 11 O #1 xy 21 + 22 12 O #1 xz 23 - 24 13 O #1 yy 25 + 26 14 O #1 yz 27 - 28 15 O #1 zz 29 + 30 16 H #2 s 31 + 32 17 H #2 s 33 + 34 18 H #2 x 35 - 36 19 H #2 y 37 - 38 20 H #2 z 39 + 40 Symmetry 2 21 O #1 s 1 - 2 22 O #1 s 3 - 4 23 O #1 s 5 - 6 24 O #1 x 7 + 8 25 O #1 x 9 + 10 26 O #1 y 11 + 12 27 O #1 y 13 + 14 28 O #1 z 15 - 16 29 O #1 z 17 - 18 30 O #1 xx 19 - 20 31 O #1 xy 21 - 22 32 O #1 xz 23 + 24 33 O #1 yy 25 - 26 34 O #1 yz 27 + 28 35 O #1 zz 29 - 30 36 H #2 s 31 - 32 37 H #2 s 33 - 34 38 H #2 x 35 + 36 39 H #2 y 37 + 38 40 H #2 z 39 - 40 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 7 perturbation 2 in 2 (y-translation) perturbation number: 8 perturbation 3 in 1 (z-translation) perturbation number: 3 relation for x-direction : 1 = - ( 4 ) relation for y-direction : 2 = - ( 5 ) relation for z-direction : 3 = - ( 6 ) 6 6 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 x -16.9340563286 O #1 y -4.8940993099 O #1 z 2.8113234675 H #2 x -2.3408499123 H #2 y 4.4447135940 H #2 z -2.8113234675 O #1 1 -8.4670281643 -2.4470496549 1.4056617337 O #1 2 8.4670281643 2.4470496549 1.4056617337 H #2 1 -1.1704249561 2.2223567970 -1.4056617337 H #2 2 1.1704249561 -2.2223567970 -1.4056617337 Kinetic energy integral gradient -------------------------------- O #1 x -0.1071220964 O #1 y -1.1833636585 O #1 z 0.7398455240 H #2 x -0.3414458516 H #2 y 1.1758496921 H #2 z -0.7398455240 O #1 1 -0.0535610482 -0.5916818293 0.3699227620 O #1 2 0.0535610482 0.5916818293 0.3699227620 H #2 1 -0.1707229258 0.5879248461 -0.3699227620 H #2 2 0.1707229258 -0.5879248461 -0.3699227620 Nuclear attraction integral gradient ------------------------------------ O #1 x 31.4270676196 O #1 y 13.8885092827 O #1 z -8.0493505116 H #2 x 5.2627159838 H #2 y -12.7058897982 H #2 z 8.0493505116 O #1 1 15.7135338098 6.9442546413 -4.0246752558 O #1 2 -15.7135338098 -6.9442546413 -4.0246752558 H #2 1 2.6313579919 -6.3529448991 4.0246752558 H #2 2 -2.6313579919 6.3529448991 4.0246752558 Reorthonormalization gradient ----------------------------- O #1 x -0.2529857516 O #1 y -0.6504032183 O #1 z 0.3784091655 H #2 x -0.1437564999 H #2 y 0.5969226029 H #2 z -0.3784091655 O #1 1 -0.1264928758 -0.3252016091 0.1892045827 O #1 2 0.1264928758 0.3252016091 0.1892045827 H #2 1 -0.0718782499 0.2984613014 -0.1892045827 H #2 2 0.0718782499 -0.2984613014 -0.1892045827 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.18849072 -0.47910007 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.01 seconds. Two-electron integral gradient ------------------------------ O #1 x -14.1328567262 O #1 y -7.1608130630 O #1 z 4.1198759613 H #2 x -2.4367007876 H #2 y 6.4885647532 H #2 z -4.1198759613 O #1 1 -7.0664283631 -3.5804065315 2.0599379807 O #1 2 7.0664283631 3.5804065315 2.0599379807 H #2 1 -1.2183503938 3.2442823766 -2.0599379807 H #2 2 1.2183503938 -3.2442823766 -2.0599379807 Evaluation of 2e integral derivatives required 0.67 seconds. Molecular gradient ------------------ O #1 x 0.0000467168 O #1 y -0.0001699669 O #1 z 0.0001036067 H #2 x -0.0000370675 H #2 y 0.0001608440 H #2 z -0.0001036067 O #1 1 0.0000233584 -0.0000849835 0.0000518034 O #1 2 -0.0000233584 0.0000849835 0.0000518034 H #2 1 -0.0000185337 0.0000804220 -0.0000518034 H #2 2 0.0000185337 -0.0000804220 -0.0000518034 Molecular gradient norm 0.282E-03 Total dipole moment ------------------- au Debye z 0.69549870 1.76779772 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 2.00000107288361D-002 cpu in intexp 2.99999862909317D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6900 seconds. in runit xvdint 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561975 0.8840921427 9.9876860250 Rotational constants (in MHz): 25523.0202833615 26504.4193680067 299423.3362641160 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 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 : 36.7833154101 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 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: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7833154101 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4533738936 0.4618903470D+01 largest error matrix element: -0.1880063180D+01 norm of error vector: 0.7744159385D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7158866553 0.4337287863D+01 largest error matrix element: -0.1474206701D+01 norm of error vector: 0.6998035363D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1479199840 0.4219519029D+01 largest error matrix element: -0.1128264432D+01 norm of error vector: 0.4957747226D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9636345024 0.1628482736D+01 largest error matrix element: -0.7129537842D+00 norm of error vector: 0.2947728404D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5854774285 0.6891934828D+00 largest error matrix element: 0.3542067439D+00 norm of error vector: 0.1492478754D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7370950249 0.4266651374D+00 largest error matrix element: 0.1906841880D+00 norm of error vector: 0.7221001500D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731168172 0.1777082854D+00 largest error matrix element: -0.8508217961D-01 norm of error vector: 0.3452845394D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835788512 0.6637428556D-01 largest error matrix element: -0.8044392193D-03 norm of error vector: 0.4300692846D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835859984 0.1009253153D-02 largest error matrix element: 0.4570841261D-03 norm of error vector: 0.1470134249D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835870611 0.6652789310D-03 largest error matrix element: -0.1887677077D-03 norm of error vector: 0.4261108642D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835871626 0.2926381143D-03 largest error matrix element: -0.7488717485D-04 norm of error vector: 0.1603932486D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835871808 0.1569582583D-03 largest error matrix element: -0.1544970334D-04 norm of error vector: 0.4348271054D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835871820 0.3384681543D-04 largest error matrix element: -0.2737258097D-05 norm of error vector: 0.8599000284D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835871820 0.6720465941D-05 largest error matrix element: 0.4248056400D-06 norm of error vector: 0.1912443538D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835871820 0.4831173115D-06 largest error matrix element: 0.9009118338D-07 norm of error vector: 0.5370736645D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835871820 0.1845854749D-06 largest error matrix element: 0.1996510451D-07 norm of error vector: 0.8749972357D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835871820 0.2136933003D-07 largest error matrix element: -0.6055853037D-08 norm of error vector: 0.2974161193D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835871820 0.6429986210D-08 largest error matrix element: -0.2327709697D-08 norm of error vector: 0.9466114649D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835871820 0.3429609902D-08 largest error matrix element: -0.8506764999D-09 norm of error vector: 0.2232653015D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835871820 0.1305735492D-08 largest error matrix element: 0.3231834707D-09 norm of error vector: 0.7128988514D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835871820 0.4759568503D-09 largest error matrix element: -0.1382832018D-09 norm of error vector: 0.3109157480D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835871820 0.2673694599D-09 largest error matrix element: 0.3519250161D-10 norm of error vector: 0.9886496174D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835871820 0.7872832247D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243122599 -561.2207187739 A A (1) 2 20 -20.6240245480 -561.2128896697 B B (2) 3 2 -1.4677845541 -39.9407792156 A A (1) 4 21 -1.2066561189 -32.8350543685 B B (2) 5 22 -0.7035741745 -19.1453852604 B B (2) 6 3 -0.6994289821 -19.0325879057 A A (1) 7 4 -0.5989048031 -16.2971632630 A A (1) 8 5 -0.5120238881 -13.9329937844 A A (1) 9 23 -0.4749660266 -12.9245897515 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873635454 5.0984635158 A A (1) 11 24 0.1919197045 5.2224439352 B B (2) 12 25 0.3029959509 8.2450073099 B B (2) 13 26 0.8174764705 22.2448499897 B B (2) 14 7 0.8193789307 22.2966189921 A A (1) 15 27 1.1182975711 30.4306761243 B B (2) 16 8 1.1399283588 31.0192846581 A A (1) 17 9 1.1532115457 31.3807415445 A A (1) 18 28 1.2141357515 33.0385872050 B B (2) 19 29 1.2814233152 34.8695900705 B B (2) 20 10 1.3427850967 36.5393428695 A A (1) 21 30 1.4626139408 39.8000785095 B B (2) 22 11 1.5111914580 41.1219509091 A A (1) 23 31 1.6416450656 44.6718034549 B B (2) 24 12 1.6763038055 45.6149235305 A A (1) 25 13 1.9514049824 53.1008691607 A A (1) 26 32 2.0073762909 54.6239385167 B B (2) 27 14 2.4177965234 65.7921333638 A A (1) 28 33 2.4248366033 65.9837052634 B B (2) 29 15 2.7415667809 74.6024429776 A A (1) 30 16 2.7659356056 75.2655579044 A A (1) 31 34 2.8972212344 78.8380510900 B B (2) 32 17 3.2461578972 88.3331790820 A A (1) 33 35 3.2851557795 89.3943742047 B B (2) 34 36 3.4331044929 93.4202967276 B B (2) 35 18 3.5348471228 96.1888773808 A A (1) 36 37 3.8921723623 105.9122720435 B B (2) 37 19 3.9351363786 107.0813920502 A A (1) 38 38 4.2342189350 115.2199096001 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243123 1 20 2.7659356 1 2 -1.4677846 1 21 3.2461579 1 3 -0.6994290 1 22 3.5348471 1 4 -0.5989048 1 23 3.9351364 1 5 -0.5120239 1 24 0.1919197 2 6 -20.6240245 2 25 0.3029960 2 7 -1.2066561 2 26 0.8174765 2 8 -0.7035742 2 27 1.1182976 2 9 -0.4749660 2 28 1.2141358 2 10 0.1873635 1 29 1.2814233 2 11 0.8193789 1 30 1.4626139 2 12 1.1399284 1 31 1.6416451 2 13 1.1532115 1 32 2.0073763 2 14 1.3427851 1 33 2.4248366 2 15 1.5111915 1 34 2.8972212 2 16 1.6763038 1 35 3.2851558 2 17 1.9514050 1 36 3.4331045 2 18 2.4177965 1 37 3.8921724 2 19 2.7415668 1 38 4.2342189 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 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 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783587182022 a.u. E2(AA) = -0.050041203978 a.u. E2(AB) = -0.291236961760 a.u. E2(TOT) = -0.391319369716 a.u. Total MBPT(2) energy = -151.174906551738 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02122 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01878 [ 4 9 25 12] 0.01878 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794142779. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02122 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01878 [ 4 9 25 12] 0.01878 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794142779. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500412 a.u. The AB contribution to the correlation energy is: -0.2912370 a.u. The total correlation energy is -0.391319369716 a.u. W(mnij) AB contribution = 0.0557078589 a.u. W(abef) AB contribution = 0.0618859649 a.u. W(mbej) AB contribution = -0.1462946198 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053702 0.0093866434 8 24 T2 AA 0.0000026634 0.0040794503 9 4 25 12 T2 AB 0.0000010827-0.0042149605 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446871 a.u. The AB contribution to the correlation energy is: -0.3035328 a.u. The total correlation energy is -0.392907059314 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93866434E-02. Largest element of DIIS residual : 0.93866434E-02. W(mnij) AB contribution = 0.0623305901 a.u. W(abef) AB contribution = 0.0685820160 a.u. W(mbej) AB contribution = -0.1748633790 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322194 0.0016149323 8 24 T2 AA 0.0000003379-0.0003135998 3 2 26 25 T2 AB 0.0000005302-0.0049387544 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442900 a.u. The AB contribution to the correlation energy is: -0.3137532 a.u. The total correlation energy is -0.402333289967 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49387544E-02. Largest element of DIIS residual : -0.49849113E-02. W(mnij) AB contribution = 0.0683808716 a.u. W(abef) AB contribution = 0.0753535199 a.u. W(mbej) AB contribution = -0.1951801627 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263089 0.0019465374 8 24 T2 AA 0.0000002783 0.0004779552 9 4 25 12 T2 AB 0.0000001703-0.0012731992 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437028 a.u. The AB contribution to the correlation energy is: -0.3161786 a.u. The total correlation energy is -0.403584188113 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19465374E-02. Largest element of DIIS residual : 0.13789444E-02. W(mnij) AB contribution = 0.0709110124 a.u. W(abef) AB contribution = 0.0781426432 a.u. W(mbej) AB contribution = -0.2047800853 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061066 0.0004492107 8 24 T2 AA 0.0000000460 0.0000694492 5 3 25 24 T2 AB 0.0000000460-0.0003132169 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434398 a.u. The AB contribution to the correlation energy is: -0.3179772 a.u. The total correlation energy is -0.404856787073 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44921071E-03. Largest element of DIIS residual : -0.25058432E-03. W(mnij) AB contribution = 0.0711784330 a.u. W(abef) AB contribution = 0.0784993906 a.u. W(mbej) AB contribution = -0.2059197656 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035647-0.0002523654 8 25 T2 AA 0.0000000110 0.0000257041 5 4 25 24 T2 AB 0.0000000121 0.0000903719 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433903 a.u. The AB contribution to the correlation energy is: -0.3181449 a.u. The total correlation energy is -0.404925571326 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25236536E-03. Largest element of DIIS residual : -0.19695275E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00491 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353448922. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03507 [ 3 4 25 25]-0.03507 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02206 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135788151. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712244756 a.u. W(abef) AB contribution = 0.0785692938 a.u. W(mbej) AB contribution = -0.2061278428 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013168-0.0000945634 8 25 T2 AA 0.0000000044-0.0000071587 4 3 25 24 T2 AB 0.0000000046 0.0000358007 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433831 a.u. The AB contribution to the correlation energy is: -0.3181712 a.u. The total correlation energy is -0.404937355770 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94563366E-04. Largest element of DIIS residual : -0.56172570E-04. W(mnij) AB contribution = 0.0712014754 a.u. W(abef) AB contribution = 0.0785473566 a.u. W(mbej) AB contribution = -0.2060526489 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006284-0.0000486869 9 24 T2 AA 0.0000000022-0.0000045099 4 3 25 24 T2 AB 0.0000000016 0.0000126772 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433869 a.u. The AB contribution to the correlation energy is: -0.3181613 a.u. The total correlation energy is -0.404935163870 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48686924E-04. Largest element of DIIS residual : 0.30505914E-04. W(mnij) AB contribution = 0.0712035911 a.u. W(abef) AB contribution = 0.0785497021 a.u. W(mbej) AB contribution = -0.2060556305 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002531 0.0000239065 9 25 T2 AA 0.0000000007-0.0000018118 4 3 25 24 T2 AB 0.0000000007 0.0000047455 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181599 a.u. The total correlation energy is -0.404935518984 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23906479E-04. Largest element of DIIS residual : 0.18517203E-04. W(mnij) AB contribution = 0.0712016811 a.u. W(abef) AB contribution = 0.0785468605 a.u. W(mbej) AB contribution = -0.2060471696 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001366 0.0000127803 9 25 T2 AA 0.0000000003-0.0000004729 4 3 25 24 T2 AB 0.0000000003-0.0000034412 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181592 a.u. The total correlation energy is -0.404935998639 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12780345E-04. Largest element of DIIS residual : 0.83919030E-05. W(mnij) AB contribution = 0.0712027062 a.u. W(abef) AB contribution = 0.0785479863 a.u. W(mbej) AB contribution = -0.2060504177 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071290 9 25 T2 AA 0.0000000002 0.0000003642 5 3 25 24 T2 AB 0.0000000002-0.0000016199 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181595 a.u. The total correlation energy is -0.404936038635 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71289678E-05. Largest element of DIIS residual : 0.28545079E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355137427. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135362119. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712025878 a.u. W(abef) AB contribution = 0.0785478258 a.u. W(mbej) AB contribution = -0.2060500527 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017462 9 25 T2 AA 0.0000000001 0.0000002205 5 3 25 24 T2 AB 0.0000000001-0.0000008985 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181596 a.u. The total correlation energy is -0.404936161025 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17462316E-05. Largest element of DIIS residual : 0.80131970E-06. W(mnij) AB contribution = 0.0712026817 a.u. W(abef) AB contribution = 0.0785480274 a.u. W(mbej) AB contribution = -0.2060506503 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005650 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001635 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936131973 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56496581E-06. Largest element of DIIS residual : -0.29234158E-06. W(mnij) AB contribution = 0.0712026401 a.u. W(abef) AB contribution = 0.0785479829 a.u. W(mbej) AB contribution = -0.2060505193 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001294 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936126324 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12939057E-06. Largest element of DIIS residual : -0.83925599E-07. W(mnij) AB contribution = 0.0712026202 a.u. W(abef) AB contribution = 0.0785479609 a.u. W(mbej) AB contribution = -0.2060504445 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936120742 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65302723E-07. Largest element of DIIS residual : 0.24585175E-07. W(mnij) AB contribution = 0.0712026112 a.u. W(abef) AB contribution = 0.0785479479 a.u. W(mbej) AB contribution = -0.2060504029 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936120143 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21438128E-07. Largest element of DIIS residual : 0.16366483E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355135680. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135365445. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712026109 a.u. W(abef) AB contribution = 0.0785479467 a.u. W(mbej) AB contribution = -0.2060503993 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 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936121141 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94910920E-08. Largest element of DIIS residual : 0.67490448E-08. W(mnij) AB contribution = 0.0712026125 a.u. W(abef) AB contribution = 0.0785479488 a.u. W(mbej) AB contribution = -0.2060504053 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936121505 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62540038E-08. Largest element of DIIS residual : 0.38669764E-08. W(mnij) AB contribution = 0.0712026133 a.u. W(abef) AB contribution = 0.0785479497 a.u. W(mbej) AB contribution = -0.2060504083 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 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936121980 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23213955E-08. Largest element of DIIS residual : 0.14356629E-08. W(mnij) AB contribution = 0.0712026136 a.u. W(abef) AB contribution = 0.0785479501 a.u. W(mbej) AB contribution = -0.2060504098 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 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936122060 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12801991E-08. Largest element of DIIS residual : 0.70425687E-09. W(mnij) AB contribution = 0.0712026137 a.u. W(abef) AB contribution = 0.0785479502 a.u. W(mbej) AB contribution = -0.2060504100 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 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936122091 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46999964E-09. Largest element of DIIS residual : -0.32244248E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355135806. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135365518. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712026136 a.u. W(abef) AB contribution = 0.0785479502 a.u. W(mbej) AB contribution = -0.2060504099 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936122076 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20054938E-09. Largest element of DIIS residual : -0.75507200E-10. W(mnij) AB contribution = 0.0712026136 a.u. W(abef) AB contribution = 0.0785479501 a.u. W(mbej) AB contribution = -0.2060504097 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936122062 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51775878E-10. Largest element of DIIS residual : -0.24020322E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936122057 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391319369716 -151.174906551738 DIIS 1 -0.392907059314 -151.176494241337 DIIS 2 -0.402333289967 -151.185920471989 DIIS 3 -0.403584188113 -151.187171370135 DIIS 4 -0.404856787073 -151.188443969096 DIIS 5 -0.404925571326 -151.188512753348 DIIS 6 -0.404937355770 -151.188524537792 DIIS 7 -0.404935163870 -151.188522345892 DIIS 8 -0.404935518984 -151.188522701006 DIIS 9 -0.404935998639 -151.188523180661 DIIS 10 -0.404936038635 -151.188523220658 DIIS 11 -0.404936161025 -151.188523343047 DIIS 12 -0.404936131973 -151.188523313995 DIIS 13 -0.404936126324 -151.188523308346 DIIS 14 -0.404936120742 -151.188523302765 DIIS 15 -0.404936120143 -151.188523302165 DIIS 16 -0.404936121141 -151.188523303163 DIIS 17 -0.404936121505 -151.188523303528 DIIS 18 -0.404936121980 -151.188523304002 DIIS 19 -0.404936122060 -151.188523304082 DIIS 20 -0.404936122091 -151.188523304114 DIIS 21 -0.404936122076 -151.188523304098 DIIS 22 -0.404936122057 -151.188523304079 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.1500 seconds. in runit xvcc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0355135807. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3135365516. ----------------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0433707 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3182003 a.u. The total Lambda pseudoenergy is -0.404941620937 a.u. The AA contribution to the Lambda pseudoenergy is: -0.0433707 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3182003 a.u. The total Lambda pseudoenergy is -0.404941620937 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000292049-0.0015539984 8 24 L2 AA 0.0000004651-0.0005777415 5 4 27 25 L2 AB 0.0000002550 0.0021833429 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0422539 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3114793 a.u. The total Lambda pseudoenergy is -0.395987021767 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.21833429E-02. Largest element of DIIS residual : 0.21833429E-02. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000088184-0.0004378201 8 24 L2 AA 0.0000000616 0.0000710777 4 3 25 24 L2 AB 0.0000000469 0.0003980131 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423316 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3109506 a.u. The total Lambda pseudoenergy is -0.395613716595 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.43782010E-03. Largest element of DIIS residual : -0.30462121E-03. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000036548-0.0002875198 8 24 L2 AA 0.0000000253-0.0000243863 4 3 29 25 L2 AB 0.0000000193 0.0001679018 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423469 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3107030 a.u. The total Lambda pseudoenergy is -0.395396740760 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.28751979E-03. Largest element of DIIS residual : -0.22720572E-03. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000014442-0.0001200739 8 24 L2 AA 0.0000000089 0.0000113256 5 3 27 25 L2 AB 0.0000000062 0.0000377079 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423620 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105795 a.u. The total Lambda pseudoenergy is -0.395303515561 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.12007395E-03. Largest element of DIIS residual : 0.60204111E-04. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000006160 0.0000452729 9 24 L2 AA 0.0000000027-0.0000036057 9 3 25 12 L2 AB 0.0000000021-0.0000158696 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423685 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105561 a.u. The total Lambda pseudoenergy is -0.395293135757 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.45272925E-04. Largest element of DIIS residual : 0.30999136E-04. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01254 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 9 24 ]-0.00496 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00427 [ 5 10 ]-0.00426 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0302157141. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05632 [ 3 3 25 25]-0.03691 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03083 [ 4 4 24 25] 0.03083 [ 5 5 25 25]-0.02844 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02189 [ 5 5 24 24]-0.02105 [ 4 4 24 24]-0.02087 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048597978. ----------------------------------------------------------------------------- After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000002540 0.0000202578 9 24 L2 AA 0.0000000010 0.0000015048 4 3 25 24 L2 AB 0.0000000007-0.0000065212 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423700 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105530 a.u. The total Lambda pseudoenergy is -0.395292988065 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.20257805E-04. Largest element of DIIS residual : -0.15403822E-04. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000001168-0.0000105145 9 25 L2 AA 0.0000000005 0.0000009891 9 4 25 12 L2 AB 0.0000000003-0.0000020398 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423697 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105537 a.u. The total Lambda pseudoenergy is -0.395293204988 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.10514480E-04. Largest element of DIIS residual : 0.66523402E-05. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000560-0.0000053851 9 25 L2 AA 0.0000000002 0.0000003510 4 3 25 24 L2 AB 0.0000000001 0.0000010864 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105545 a.u. The total Lambda pseudoenergy is -0.395293444353 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.53851404E-05. Largest element of DIIS residual : -0.33743999E-05. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000259-0.0000023040 9 25 L2 AA 0.0000000001-0.0000001093 9 3 25 12 L2 AB 0.0000000001 0.0000008621 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105548 a.u. The total Lambda pseudoenergy is -0.395293566225 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.23040425E-05. Largest element of DIIS residual : -0.10255746E-05. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000080-0.0000006711 8 25 L2 AA 0.0000000000-0.0000000508 9 5 25 12 L2 AB 0.0000000000 0.0000003698 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105547 a.u. The total Lambda pseudoenergy is -0.395293535167 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.67112742E-06. Largest element of DIIS residual : -0.30921094E-06. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00666 [ 3 13 ]-0.00653 [ 4 12 ]-0.00623 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00489 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00427 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301939390. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05631 [ 3 3 25 25]-0.03693 [ 4 3 25 25]-0.03336 [ 3 4 25 25]-0.03336 [ 4 4 25 24] 0.03082 [ 4 4 24 25] 0.03082 [ 5 5 25 25]-0.02844 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02189 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02086 [ 5 4 24 25] 0.01931 [ 4 5 25 24] 0.01931 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048649387. ----------------------------------------------------------------------------- After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000024-0.0000002227 8 25 L2 AA 0.0000000000-0.0000000235 5 3 25 24 L2 AB 0.0000000000 0.0000000905 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293482276 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.22274709E-06. Largest element of DIIS residual : -0.11631409E-06. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000008-0.0000000707 8 25 L2 AA 0.0000000000-0.0000000065 5 3 25 24 L2 AB 0.0000000000-0.0000000238 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293468771 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.70730381E-07. Largest element of DIIS residual : -0.39100688E-07. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000003-0.0000000276 8 25 L2 AA 0.0000000000-0.0000000018 4 3 25 24 L2 AB 0.0000000000-0.0000000123 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293468980 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.27624066E-07. Largest element of DIIS residual : -0.12698132E-07. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000104 9 24 L2 AA 0.0000000000 0.0000000007 5 4 25 24 L2 AB 0.0000000000-0.0000000043 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293470299 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.10434372E-07. Largest element of DIIS residual : -0.98414305E-08. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000066 9 24 L2 AA 0.0000000000-0.0000000005 4 3 25 24 L2 AB 0.0000000000 0.0000000014 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293470803 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.65960730E-08. Largest element of DIIS residual : 0.43428402E-08. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00666 [ 3 13 ]-0.00653 [ 4 12 ]-0.00623 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00489 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00427 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301939177. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05631 [ 3 3 25 25]-0.03693 [ 4 3 25 25]-0.03336 [ 3 4 25 25]-0.03336 [ 4 4 25 24] 0.03082 [ 4 4 24 25] 0.03082 [ 5 5 25 25]-0.02844 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02189 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02086 [ 5 4 24 25] 0.01931 [ 4 5 25 24] 0.01931 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048648530. ----------------------------------------------------------------------------- After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000-0.0000000038 9 24 L2 AA 0.0000000000-0.0000000003 4 3 25 24 L2 AB 0.0000000000 0.0000000006 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293470872 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.37957944E-08. Largest element of DIIS residual : -0.22778327E-08. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000017 9 25 L2 AA 0.0000000000-0.0000000001 4 3 25 24 L2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293470845 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.17383360E-08. Largest element of DIIS residual : 0.11737982E-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 0.0000000008 9 25 L2 AA 0.0000000000 0.0000000000 9 3 25 12 L2 AB 0.0000000000-0.0000000002 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293470833 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.80488737E-09. Largest element of DIIS residual : 0.22067769E-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 0.0000000002 9 25 L2 AA 0.0000000000 0.0000000000 5 3 25 24 L2 AB 0.0000000000-0.0000000001 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293470845 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.23420793E-09. Largest element of DIIS residual : 0.10654504E-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 0.0000000001 8 25 L2 AA 0.0000000000 0.0000000000 9 5 25 12 L2 AB 0.0000000000 0.0000000000 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293470848 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.74330937E-10. Largest element of DIIS residual : 0.41891635E-10. Amplitude equations converged in 20 iterations. The AA contribution to the Lambda pseudoenergy is: -0.0423694 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105546 a.u. The total Lambda pseudoenergy is -0.395293470860 a.u. s1 after singles, spin case 1 : 0.997859630104273 The AA contribution to the Lambda pseudoenergy is: 0.0000000 a.u. = 0.884332518039. A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.6100 seconds. in runit xlambda 0 GETMEM: Allocated 152 MB of memory in. CCSD density and intermediates are calculated. The iterative expansion of D(ai) converged after 15 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99993 1.99992 1.98562 1.98039 1.97570 1.97285 1.96475 1.96256 1.93098 0.06642 0.02669 0.02669 0.01798 0.01590 0.01078 0.00966 0.00582 0.00537 0.00536 0.00473 0.00464 0.00434 0.00426 0.00391 0.00309 0.00276 0.00270 0.00102 0.00098 0.00070 0.00067 0.00063 0.00062 0.00058 0.00045 0.00040 0.00009 0.00006 Trace of density matrix : 18.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.2900 seconds. in runit xdens 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xanti 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xbcktrn 0 GETMEM: Allocated 152 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 1 symmetry operations Rotation about the Z-axis Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 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 Atomic type number 2 -------------------- 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 Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 O #1 x 1 7 O #1 y 2 8 O #1 z 3 9 H #2 x 4 10 H #2 y 5 11 H #2 z 6 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 O #1 1 x 1.3679331325 2 y 0.1152622283 3 z -0.0561998383 4 O #1 2 x -1.3679331325 5 y -0.1152622283 6 z -0.0561998383 7 H #2 1 x 1.7994722954 8 y -1.3906040806 9 z 0.8919322155 10 H #2 2 x -1.7994722954 11 y 1.3906040806 12 z 0.8919322155 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 6 Symmetry 1 1 O #1 x 1 - 4 2 O #1 y 2 - 5 3 O #1 z 3 + 6 4 H #2 x 7 - 10 5 H #2 y 8 - 11 6 H #2 z 9 + 12 Symmetry 2 7 O #1 x 1 + 4 8 O #1 y 2 + 5 9 O #1 z 3 - 6 10 H #2 x 7 + 10 11 H #2 y 8 + 11 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 20 20 Symmetry 1 1 O #1 s 1 + 2 2 O #1 s 3 + 4 3 O #1 s 5 + 6 4 O #1 x 7 - 8 5 O #1 x 9 - 10 6 O #1 y 11 - 12 7 O #1 y 13 - 14 8 O #1 z 15 + 16 9 O #1 z 17 + 18 10 O #1 xx 19 + 20 11 O #1 xy 21 + 22 12 O #1 xz 23 - 24 13 O #1 yy 25 + 26 14 O #1 yz 27 - 28 15 O #1 zz 29 + 30 16 H #2 s 31 + 32 17 H #2 s 33 + 34 18 H #2 x 35 - 36 19 H #2 y 37 - 38 20 H #2 z 39 + 40 Symmetry 2 21 O #1 s 1 - 2 22 O #1 s 3 - 4 23 O #1 s 5 - 6 24 O #1 x 7 + 8 25 O #1 x 9 + 10 26 O #1 y 11 + 12 27 O #1 y 13 + 14 28 O #1 z 15 - 16 29 O #1 z 17 - 18 30 O #1 xx 19 - 20 31 O #1 xy 21 - 22 32 O #1 xz 23 + 24 33 O #1 yy 25 - 26 34 O #1 yz 27 + 28 35 O #1 zz 29 - 30 36 H #2 s 31 - 32 37 H #2 s 33 - 34 38 H #2 x 35 + 36 39 H #2 y 37 + 38 40 H #2 z 39 - 40 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 7 perturbation 2 in 2 (y-translation) perturbation number: 8 perturbation 3 in 1 (z-translation) perturbation number: 3 relation for x-direction : 1 = - ( 4 ) relation for y-direction : 2 = - ( 5 ) relation for z-direction : 3 = - ( 6 ) 6 6 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 x -16.9345620414 O #1 y -4.8917565245 O #1 z 2.8118997973 H #2 x -2.3399696540 H #2 y 4.4422199995 H #2 z -2.8118997973 O #1 1 -8.4672810207 -2.4458782623 1.4059498986 O #1 2 8.4672810207 2.4458782623 1.4059498986 H #2 1 -1.1699848270 2.2211099998 -1.4059498986 H #2 2 1.1699848270 -2.2211099998 -1.4059498986 Kinetic energy integral gradient -------------------------------- O #1 x -0.1072938300 O #1 y -1.1826714950 O #1 z 0.7399636424 H #2 x -0.3412166225 H #2 y 1.1751247683 H #2 z -0.7399636424 O #1 1 -0.0536469150 -0.5913357475 0.3699818212 O #1 2 0.0536469150 0.5913357475 0.3699818212 H #2 1 -0.1706083112 0.5875623841 -0.3699818212 H #2 2 0.1706083112 -0.5875623841 -0.3699818212 Nuclear attraction integral gradient ------------------------------------ O #1 x 31.4274166485 O #1 y 13.8835136060 O #1 z -8.0520062460 H #2 x 5.2605501784 H #2 y -12.7002561319 H #2 z 8.0520062460 O #1 1 15.7137083242 6.9417568030 -4.0260031230 O #1 2 -15.7137083242 -6.9417568030 -4.0260031230 H #2 1 2.6302750892 -6.3501280660 4.0260031230 H #2 2 -2.6302750892 6.3501280660 4.0260031230 Reorthonormalization gradient ----------------------------- O #1 x -0.2529756506 O #1 y -0.6501578362 O #1 z 0.3785385661 H #2 x -0.1436845861 H #2 y 0.5966661300 H #2 z -0.3785385661 O #1 1 -0.1264878253 -0.3250789181 0.1892692831 O #1 2 0.1264878253 0.3250789181 0.1892692831 H #2 1 -0.0718422931 0.2983330650 -0.1892692831 H #2 2 0.0718422931 -0.2983330650 -0.1892692831 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.18874006 -0.47973382 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.04 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ O #1 x -14.1326318114 O #1 y -7.1587578880 O #1 z 4.1215006205 H #2 x -2.4356422772 H #2 y 6.4860844941 H #2 z -4.1215006205 O #1 1 -7.0663159057 -3.5793789440 2.0607503103 O #1 2 7.0663159057 3.5793789440 2.0607503103 H #2 1 -1.2178211386 3.2430422471 -2.0607503103 H #2 2 1.2178211386 -3.2430422471 -2.0607503103 Evaluation of 2e integral derivatives required 0.67 seconds. Molecular gradient ------------------ O #1 x -0.0000466849 O #1 y 0.0001698623 O #1 z -0.0001036196 H #2 x 0.0000370385 H #2 y -0.0001607400 H #2 z 0.0001036196 O #1 1 -0.0000233425 0.0000849311 -0.0000518098 O #1 2 0.0000233425 -0.0000849311 -0.0000518098 H #2 1 0.0000185193 -0.0000803700 0.0000518098 H #2 2 -0.0000185193 0.0000803700 0.0000518098 Molecular gradient norm 0.282E-03 Total dipole moment ------------------- au Debye z 0.69592696 1.76888627 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 9.99999791383743D-003 cpu in intexp 2.99999862909317D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.7000 seconds. in runit xvdint 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513173222 0.8840828418 9.9878485149 Rotational constants (in MHz): 25521.8548310972 26504.1405355119 299428.2075910247 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 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 : 36.7827273937 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 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: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7827273937 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4534017761 0.4618888908D+01 largest error matrix element: 0.1880060121D+01 norm of error vector: 0.7743995061D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7157134210 0.4337280736D+01 largest error matrix element: -0.1474232803D+01 norm of error vector: 0.6998102692D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1477766717 0.4219028190D+01 largest error matrix element: -0.1128291588D+01 norm of error vector: 0.4957831870D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9635128595 0.1628532563D+01 largest error matrix element: -0.7129736105D+00 norm of error vector: 0.2947913734D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5854346353 0.6892413747D+00 largest error matrix element: -0.3542405192D+00 norm of error vector: 0.1492626572D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7370817841 0.4267109077D+00 largest error matrix element: -0.1907066973D+00 norm of error vector: 0.7221942198D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731128126 0.1777303048D+00 largest error matrix element: -0.8509483925D-01 norm of error vector: 0.3453386818D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835782366 0.6638478226D-01 largest error matrix element: 0.8054755863D-03 norm of error vector: 0.4302822658D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835853936 0.1010184713D-02 largest error matrix element: -0.4577224570D-03 norm of error vector: 0.1471401586D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835864585 0.6663967015D-03 largest error matrix element: -0.1890294172D-03 norm of error vector: 0.4265946156D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835865603 0.2931308353D-03 largest error matrix element: -0.7497092970D-04 norm of error vector: 0.1605757250D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835865785 0.1571969353D-03 largest error matrix element: 0.1544807785D-04 norm of error vector: 0.4350054967D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835865797 0.3384925954D-04 largest error matrix element: 0.2735150525D-05 norm of error vector: 0.8597282530D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835865797 0.6716133682D-05 largest error matrix element: 0.4247474985D-06 norm of error vector: 0.1912643130D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835865797 0.4827778103D-06 largest error matrix element: -0.9011063296D-07 norm of error vector: 0.5369081967D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835865797 0.1846074884D-06 largest error matrix element: 0.1995299256D-07 norm of error vector: 0.8736594865D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835865797 0.2136781828D-07 largest error matrix element: -0.6065279625D-08 norm of error vector: 0.2970519591D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835865797 0.6427643640D-08 largest error matrix element: -0.2317588571D-08 norm of error vector: 0.9442365076D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835865797 0.3413361975D-08 largest error matrix element: -0.8473269514D-09 norm of error vector: 0.2223597194D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835865797 0.1299200206D-08 largest error matrix element: 0.3223766673D-09 norm of error vector: 0.7108956336D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835865797 0.4746582502D-09 largest error matrix element: 0.1379162976D-09 norm of error vector: 0.3099669258D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835865797 0.2669166277D-09 largest error matrix element: 0.3499242608D-10 norm of error vector: 0.9849313765D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835865797 0.7833499821D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243099915 -561.2206570465 A A (1) 2 20 -20.6240222789 -561.2128279243 B B (2) 3 2 -1.4677643848 -39.9402303758 A A (1) 4 21 -1.2066473464 -32.8348156542 B B (2) 5 22 -0.7035648647 -19.1451319247 B B (2) 6 3 -0.6994101987 -19.0320767776 A A (1) 7 4 -0.5989085562 -16.2972653894 A A (1) 8 5 -0.5120287100 -13.9331249955 A A (1) 9 23 -0.4749405202 -12.9238956798 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873662937 5.0985383031 A A (1) 11 24 0.1919064561 5.2220834261 B B (2) 12 25 0.3030034837 8.2452122900 B B (2) 13 26 0.8174337062 22.2436863036 B B (2) 14 7 0.8193617788 22.2961522617 A A (1) 15 27 1.1183015384 30.4307840813 B B (2) 16 8 1.1399378920 31.0195440726 A A (1) 17 9 1.1531962508 31.3803253469 A A (1) 18 28 1.2141881832 33.0400139561 B B (2) 19 29 1.2814284030 34.8697285187 B B (2) 20 10 1.3427819019 36.5392559334 A A (1) 21 30 1.4626295040 39.8005020102 B B (2) 22 11 1.5112197663 41.1227212237 A A (1) 23 31 1.6416244588 44.6712427120 B B (2) 24 12 1.6763728271 45.6168017188 A A (1) 25 13 1.9513153743 53.0984307812 A A (1) 26 32 2.0074474847 54.6258758145 B B (2) 27 14 2.4177343588 65.7904417644 A A (1) 28 33 2.4247690424 65.9818668232 B B (2) 29 15 2.7414835729 74.6001787551 A A (1) 30 16 2.7658816346 75.2640892677 A A (1) 31 34 2.8972428416 78.8386390568 B B (2) 32 17 3.2461502510 88.3329710164 A A (1) 33 35 3.2851100711 89.3931304049 B B (2) 34 36 3.4330687156 93.4193231709 B B (2) 35 18 3.5348685069 96.1894592762 A A (1) 36 37 3.8922241233 105.9136805437 B B (2) 37 19 3.9350878217 107.0800707404 A A (1) 38 38 4.2341805173 115.2188641926 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243100 1 20 2.7658816 1 2 -1.4677644 1 21 3.2461503 1 3 -0.6994102 1 22 3.5348685 1 4 -0.5989086 1 23 3.9350878 1 5 -0.5120287 1 24 0.1919065 2 6 -20.6240223 2 25 0.3030035 2 7 -1.2066473 2 26 0.8174337 2 8 -0.7035649 2 27 1.1183015 2 9 -0.4749405 2 28 1.2141882 2 10 0.1873663 1 29 1.2814284 2 11 0.8193618 1 30 1.4626295 2 12 1.1399379 1 31 1.6416245 2 13 1.1531963 1 32 2.0074475 2 14 1.3427819 1 33 2.4247690 2 15 1.5112198 1 34 2.8972428 2 16 1.6763728 1 35 3.2851101 2 17 1.9513154 1 36 3.4330687 2 18 2.4177344 1 37 3.8922241 2 19 2.7414836 1 38 4.2341805 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1200 seconds. in runit xvtran 0 GETMEM: Allocated 152 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 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783586579721 a.u. E2(AA) = -0.050041035323 a.u. E2(AB) = -0.291237326502 a.u. E2(TOT) = -0.391319397148 a.u. Total MBPT(2) energy = -151.174905976868 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02122 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794154115. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02122 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794154115. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500410 a.u. The AB contribution to the correlation energy is: -0.2912373 a.u. The total correlation energy is -0.391319397148 a.u. W(mnij) AB contribution = 0.0557081872 a.u. W(abef) AB contribution = 0.0618864540 a.u. W(mbej) AB contribution = -0.1462958064 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053708 0.0093866962 8 24 T2 AA 0.0000026634 0.0040782432 9 4 25 12 T2 AB 0.0000010827-0.0042163754 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446869 a.u. The AB contribution to the correlation energy is: -0.3035335 a.u. The total correlation energy is -0.392907393353 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93866962E-02. Largest element of DIIS residual : 0.93866962E-02. W(mnij) AB contribution = 0.0623312348 a.u. W(abef) AB contribution = 0.0685829006 a.u. W(mbej) AB contribution = -0.1748657187 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322219 0.0016152807 8 24 T2 AA 0.0000003379-0.0003136398 3 2 26 25 T2 AB 0.0000005302-0.0049358471 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442898 a.u. The AB contribution to the correlation energy is: -0.3137540 a.u. The total correlation energy is -0.402333685606 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49358471E-02. Largest element of DIIS residual : -0.49819473E-02. W(mnij) AB contribution = 0.0683817875 a.u. W(abef) AB contribution = 0.0753547036 a.u. W(mbej) AB contribution = -0.1951834973 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263116 0.0019466973 8 24 T2 AA 0.0000002783 0.0004778152 9 4 25 12 T2 AB 0.0000001703-0.0012722074 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437025 a.u. The AB contribution to the correlation energy is: -0.3161796 a.u. The total correlation energy is -0.403584710450 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19466973E-02. Largest element of DIIS residual : 0.13790491E-02. W(mnij) AB contribution = 0.0709120353 a.u. W(abef) AB contribution = 0.0781439478 a.u. W(mbej) AB contribution = -0.2047838458 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061083 0.0004493475 8 24 T2 AA 0.0000000460 0.0000694831 5 3 25 24 T2 AB 0.0000000460-0.0003133283 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434396 a.u. The AB contribution to the correlation energy is: -0.3179782 a.u. The total correlation energy is -0.404857357744 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44934754E-03. Largest element of DIIS residual : -0.25064605E-03. W(mnij) AB contribution = 0.0711794861 a.u. W(abef) AB contribution = 0.0785007347 a.u. W(mbej) AB contribution = -0.2059236558 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035657-0.0002524564 8 25 T2 AA 0.0000000110 0.0000256937 5 4 25 24 T2 AB 0.0000000121 0.0000903737 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433901 a.u. The AB contribution to the correlation energy is: -0.3181459 a.u. The total correlation energy is -0.404926154815 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25245643E-03. Largest element of DIIS residual : -0.19700139E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00491 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353461541. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03877 [ 4 3 25 25]-0.03507 [ 3 4 25 25]-0.03507 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135815796. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712255325 a.u. W(abef) AB contribution = 0.0785706457 a.u. W(mbej) AB contribution = -0.2061317546 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013169-0.0000945777 8 25 T2 AA 0.0000000044-0.0000071685 4 3 25 24 T2 AB 0.0000000046 0.0000358105 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433828 a.u. The AB contribution to the correlation energy is: -0.3181723 a.u. The total correlation energy is -0.404937942723 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94577701E-04. Largest element of DIIS residual : -0.56134547E-04. W(mnij) AB contribution = 0.0712025248 a.u. W(abef) AB contribution = 0.0785486999 a.u. W(mbej) AB contribution = -0.2060565325 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006285-0.0000487205 9 24 T2 AA 0.0000000022-0.0000045081 4 3 25 24 T2 AB 0.0000000016 0.0000126830 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433867 a.u. The AB contribution to the correlation energy is: -0.3181624 a.u. The total correlation energy is -0.404935750171 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48720498E-04. Largest element of DIIS residual : 0.30495610E-04. W(mnij) AB contribution = 0.0712046398 a.u. W(abef) AB contribution = 0.0785510447 a.u. W(mbej) AB contribution = -0.2060595111 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002531 0.0000239129 9 25 T2 AA 0.0000000007-0.0000018135 4 3 25 24 T2 AB 0.0000000007 0.0000047435 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181609 a.u. The total correlation energy is -0.404936105266 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23912942E-04. Largest element of DIIS residual : 0.18528288E-04. W(mnij) AB contribution = 0.0712027295 a.u. W(abef) AB contribution = 0.0785482025 a.u. W(mbej) AB contribution = -0.2060510483 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001367 0.0000127829 9 25 T2 AA 0.0000000003-0.0000004727 4 3 25 24 T2 AB 0.0000000003-0.0000034426 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181603 a.u. The total correlation energy is -0.404936584795 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12782878E-04. Largest element of DIIS residual : 0.83945207E-05. W(mnij) AB contribution = 0.0712037549 a.u. W(abef) AB contribution = 0.0785493287 a.u. W(mbej) AB contribution = -0.2060542974 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071321 9 25 T2 AA 0.0000000002 0.0000003643 5 3 25 24 T2 AB 0.0000000002-0.0000016206 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181606 a.u. The total correlation energy is -0.404936624952 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71321166E-05. Largest element of DIIS residual : 0.28562880E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355150665. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05923 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135389569. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712036368 a.u. W(abef) AB contribution = 0.0785491684 a.u. W(mbej) AB contribution = -0.2060539333 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017474 9 25 T2 AA 0.0000000001 0.0000002207 5 3 25 24 T2 AB 0.0000000001-0.0000008987 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936747436 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17474191E-05. Largest element of DIIS residual : 0.80144476E-06. W(mnij) AB contribution = 0.0712037308 a.u. W(abef) AB contribution = 0.0785493702 a.u. W(mbej) AB contribution = -0.2060545313 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005652 9 25 T2 AA 0.0000000000 0.0000000740 5 3 25 24 T2 AB 0.0000000000 0.0000001635 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404936718391 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56518818E-06. Largest element of DIIS residual : -0.29210425E-06. W(mnij) AB contribution = 0.0712036892 a.u. W(abef) AB contribution = 0.0785493256 a.u. W(mbej) AB contribution = -0.2060544004 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001295 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000942 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404936712749 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12954085E-06. Largest element of DIIS residual : -0.83990636E-07. W(mnij) AB contribution = 0.0712036692 a.u. W(abef) AB contribution = 0.0785493036 a.u. W(mbej) AB contribution = -0.2060543255 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000289 5 5 24 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936707163 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65336837E-07. Largest element of DIIS residual : 0.24586061E-07. W(mnij) AB contribution = 0.0712036603 a.u. W(abef) AB contribution = 0.0785492906 a.u. W(mbej) AB contribution = -0.2060542839 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000215 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936706563 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21466819E-07. Largest element of DIIS residual : 0.16392944E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355148924. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135392898. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712036600 a.u. W(abef) AB contribution = 0.0785492895 a.u. W(mbej) AB contribution = -0.2060542803 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 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936707563 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94980040E-08. Largest element of DIIS residual : 0.67560686E-08. W(mnij) AB contribution = 0.0712036615 a.u. W(abef) AB contribution = 0.0785492915 a.u. W(mbej) AB contribution = -0.2060542863 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936707928 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62607963E-08. Largest element of DIIS residual : 0.38706997E-08. W(mnij) AB contribution = 0.0712036623 a.u. W(abef) AB contribution = 0.0785492924 a.u. W(mbej) AB contribution = -0.2060542893 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 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708403 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23235300E-08. Largest element of DIIS residual : 0.14377503E-08. W(mnij) AB contribution = 0.0712036627 a.u. W(abef) AB contribution = 0.0785492928 a.u. W(mbej) AB contribution = -0.2060542908 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 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708483 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12808958E-08. Largest element of DIIS residual : 0.70448807E-09. W(mnij) AB contribution = 0.0712036627 a.u. W(abef) AB contribution = 0.0785492929 a.u. W(mbej) AB contribution = -0.2060542910 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 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708515 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.47065768E-09. Largest element of DIIS residual : -0.32267330E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355149050. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135392971. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712036627 a.u. W(abef) AB contribution = 0.0785492929 a.u. W(mbej) AB contribution = -0.2060542909 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708500 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20073747E-09. Largest element of DIIS residual : -0.75804396E-10. W(mnij) AB contribution = 0.0712036626 a.u. W(abef) AB contribution = 0.0785492928 a.u. W(mbej) AB contribution = -0.2060542907 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708486 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51875602E-10. Largest element of DIIS residual : -0.24056037E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708480 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391319397148 -151.174905976868 DIIS 1 -0.392907393353 -151.176493973073 DIIS 2 -0.402333685606 -151.185920265327 DIIS 3 -0.403584710450 -151.187171290171 DIIS 4 -0.404857357744 -151.188443937465 DIIS 5 -0.404926154815 -151.188512734536 DIIS 6 -0.404937942723 -151.188524522444 DIIS 7 -0.404935750171 -151.188522329892 DIIS 8 -0.404936105266 -151.188522684987 DIIS 9 -0.404936584795 -151.188523164516 DIIS 10 -0.404936624952 -151.188523204673 DIIS 11 -0.404936747436 -151.188523327157 DIIS 12 -0.404936718391 -151.188523298112 DIIS 13 -0.404936712749 -151.188523292470 DIIS 14 -0.404936707163 -151.188523286884 DIIS 15 -0.404936706563 -151.188523286284 DIIS 16 -0.404936707563 -151.188523287284 DIIS 17 -0.404936707928 -151.188523287649 DIIS 18 -0.404936708403 -151.188523288124 DIIS 19 -0.404936708483 -151.188523288204 DIIS 20 -0.404936708515 -151.188523288236 DIIS 21 -0.404936708500 -151.188523288220 DIIS 22 -0.404936708480 -151.188523288201 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.2100 seconds. in runit xvcc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0355149051. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3135392970. ----------------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0433704 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3182013 a.u. The total Lambda pseudoenergy is -0.404942211334 a.u. The AA contribution to the Lambda pseudoenergy is: -0.0433704 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3182013 a.u. The total Lambda pseudoenergy is -0.404942211334 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000292050-0.0015539137 8 24 L2 AA 0.0000004651-0.0005777329 5 4 27 25 L2 AB 0.0000002550 0.0021823507 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0422536 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3114803 a.u. The total Lambda pseudoenergy is -0.395987534820 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.21823507E-02. Largest element of DIIS residual : 0.21823507E-02. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000088185-0.0004378386 8 24 L2 AA 0.0000000616 0.0000710863 4 3 25 24 L2 AB 0.0000000469 0.0003977917 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423313 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3109516 a.u. The total Lambda pseudoenergy is -0.395614219540 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.43783863E-03. Largest element of DIIS residual : -0.30451691E-03. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000036550-0.0002875262 8 24 L2 AA 0.0000000253-0.0000243949 4 3 29 25 L2 AB 0.0000000193 0.0001677900 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423466 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3107040 a.u. The total Lambda pseudoenergy is -0.395397238777 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.28752619E-03. Largest element of DIIS residual : -0.22720273E-03. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000014445-0.0001200847 8 24 L2 AA 0.0000000089 0.0000113293 5 3 27 25 L2 AB 0.0000000062 0.0000377230 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423618 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105805 a.u. The total Lambda pseudoenergy is -0.395304010406 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.12008470E-03. Largest element of DIIS residual : 0.60209979E-04. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000006161 0.0000452992 9 24 L2 AA 0.0000000027-0.0000036058 9 3 25 12 L2 AB 0.0000000021-0.0000158706 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423683 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105571 a.u. The total Lambda pseudoenergy is -0.395293628740 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.45299189E-04. Largest element of DIIS residual : 0.31032655E-04. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01254 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 9 24 ]-0.00496 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00428 [ 5 10 ]-0.00426 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0302168853. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05629 [ 3 3 25 25]-0.03692 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03081 [ 4 4 24 25] 0.03081 [ 5 5 25 25]-0.02846 [ 5 5 27 27]-0.02405 [ 5 4 25 25]-0.02293 [ 4 5 25 25]-0.02293 [ 9 9 12 12]-0.02189 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02086 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048624225. ----------------------------------------------------------------------------- After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000002541 0.0000202663 9 24 L2 AA 0.0000000010 0.0000015065 4 3 25 24 L2 AB 0.0000000007-0.0000065229 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423697 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105540 a.u. The total Lambda pseudoenergy is -0.395293481039 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.20266273E-04. Largest element of DIIS residual : -0.15411724E-04. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000001168-0.0000105165 9 25 L2 AA 0.0000000005 0.0000009894 9 4 25 12 L2 AB 0.0000000003-0.0000020411 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105547 a.u. The total Lambda pseudoenergy is -0.395293698021 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.10516529E-04. Largest element of DIIS residual : 0.66594304E-05. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000560-0.0000053878 9 25 L2 AA 0.0000000002 0.0000003512 4 3 25 24 L2 AB 0.0000000001 0.0000010872 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105554 a.u. The total Lambda pseudoenergy is -0.395293937376 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.53877681E-05. Largest element of DIIS residual : -0.33778364E-05. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000259-0.0000023057 9 25 L2 AA 0.0000000001-0.0000001094 9 3 25 12 L2 AB 0.0000000001 0.0000008625 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105557 a.u. The total Lambda pseudoenergy is -0.395294059214 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.23057403E-05. Largest element of DIIS residual : -0.10258214E-05. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000080-0.0000006715 8 25 L2 AA 0.0000000000-0.0000000508 9 5 25 12 L2 AB 0.0000000000 0.0000003697 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105557 a.u. The total Lambda pseudoenergy is -0.395294028202 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.67146247E-06. Largest element of DIIS residual : -0.30964971E-06. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01253 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00653 [ 4 12 ]-0.00623 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00529 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00489 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00428 [ 5 10 ]-0.00426 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301950987. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05628 [ 3 3 25 25]-0.03694 [ 4 3 25 25]-0.03336 [ 3 4 25 25]-0.03336 [ 4 4 25 24] 0.03080 [ 4 4 24 25] 0.03080 [ 5 5 25 25]-0.02846 [ 5 5 27 27]-0.02405 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02189 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02085 [ 5 4 24 25] 0.01931 [ 4 5 25 24] 0.01931 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048675641. ----------------------------------------------------------------------------- After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000024-0.0000002230 8 25 L2 AA 0.0000000000-0.0000000235 5 3 25 24 L2 AB 0.0000000000 0.0000000905 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293975365 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.22301978E-06. Largest element of DIIS residual : -0.11652216E-06. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000008-0.0000000709 8 25 L2 AA 0.0000000000-0.0000000065 5 3 25 24 L2 AB 0.0000000000-0.0000000239 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293961870 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.70900860E-07. Largest element of DIIS residual : -0.39289439E-07. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000003-0.0000000277 8 25 L2 AA 0.0000000000-0.0000000018 4 3 25 24 L2 AB 0.0000000000-0.0000000123 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293962090 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.27746333E-07. Largest element of DIIS residual : -0.12764501E-07. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000105 9 24 L2 AA 0.0000000000 0.0000000007 5 4 25 24 L2 AB 0.0000000000-0.0000000043 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293963417 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.10503371E-07. Largest element of DIIS residual : -0.98900796E-08. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000066 9 24 L2 AA 0.0000000000-0.0000000005 4 3 25 24 L2 AB 0.0000000000 0.0000000014 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293963924 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.66278540E-08. Largest element of DIIS residual : 0.43663536E-08. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01253 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00653 [ 4 12 ]-0.00623 [ 3 18 ] 0.00601 [ 5 14 ] 0.00539 [ 5 11 ] 0.00529 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00489 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00428 [ 5 10 ]-0.00426 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301950782. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05628 [ 3 3 25 25]-0.03694 [ 4 3 25 25]-0.03336 [ 3 4 25 25]-0.03336 [ 4 4 25 24] 0.03080 [ 4 4 24 25] 0.03080 [ 5 5 25 25]-0.02846 [ 5 5 27 27]-0.02405 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02189 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02085 [ 5 4 24 25] 0.01931 [ 4 5 25 24] 0.01931 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048674788. ----------------------------------------------------------------------------- After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000-0.0000000038 9 24 L2 AA 0.0000000000-0.0000000003 4 3 25 24 L2 AB 0.0000000000 0.0000000006 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293963993 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.38103348E-08. Largest element of DIIS residual : -0.22856367E-08. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000017 9 25 L2 AA 0.0000000000-0.0000000001 4 3 25 24 L2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293963966 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.17458992E-08. Largest element of DIIS residual : 0.11780399E-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 0.0000000008 9 25 L2 AA 0.0000000000 0.0000000000 9 3 25 12 L2 AB 0.0000000000-0.0000000002 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293963954 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.80766066E-09. Largest element of DIIS residual : 0.22143813E-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 0.0000000002 9 25 L2 AA 0.0000000000 0.0000000000 5 3 25 24 L2 AB 0.0000000000-0.0000000001 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293963966 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.23460690E-09. Largest element of DIIS residual : 0.10706971E-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 0.0000000001 8 25 L2 AA 0.0000000000 0.0000000000 9 5 25 12 L2 AB 0.0000000000 0.0000000000 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293963969 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.74677415E-10. Largest element of DIIS residual : 0.42119971E-10. Amplitude equations converged in 20 iterations. The AA contribution to the Lambda pseudoenergy is: -0.0423692 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105556 a.u. The total Lambda pseudoenergy is -0.395293963980 a.u. s1 after singles, spin case 1 : 0.997859467540753 The AA contribution to the Lambda pseudoenergy is: 0.0000000 a.u. = 0.884330755319. A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.5600 seconds. in runit xlambda 0 GETMEM: Allocated 152 MB of memory in. CCSD density and intermediates are calculated. The iterative expansion of D(ai) converged after 15 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99993 1.99992 1.98562 1.98039 1.97571 1.97284 1.96475 1.96256 1.93098 0.06642 0.02669 0.02669 0.01798 0.01590 0.01078 0.00966 0.00582 0.00537 0.00536 0.00473 0.00464 0.00434 0.00426 0.00391 0.00309 0.00276 0.00270 0.00102 0.00098 0.00070 0.00067 0.00063 0.00062 0.00058 0.00045 0.00040 0.00009 0.00006 Trace of density matrix : 18.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.2900 seconds. in runit xdens 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xbcktrn 0 GETMEM: Allocated 152 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 1 symmetry operations Rotation about the Z-axis Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 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 Atomic type number 2 -------------------- 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 Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 O #1 x 1 7 O #1 y 2 8 O #1 z 3 9 H #2 x 4 10 H #2 y 5 11 H #2 z 6 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 O #1 1 x 1.3679302307 2 y 0.1152966617 3 z -0.0561783156 4 O #1 2 x -1.3679302307 5 y -0.1152966617 6 z -0.0561783156 7 H #2 1 x 1.7997859699 8 y -1.3907741255 9 z 0.8915906343 10 H #2 2 x -1.7997859699 11 y 1.3907741255 12 z 0.8915906343 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 6 Symmetry 1 1 O #1 x 1 - 4 2 O #1 y 2 - 5 3 O #1 z 3 + 6 4 H #2 x 7 - 10 5 H #2 y 8 - 11 6 H #2 z 9 + 12 Symmetry 2 7 O #1 x 1 + 4 8 O #1 y 2 + 5 9 O #1 z 3 - 6 10 H #2 x 7 + 10 11 H #2 y 8 + 11 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 20 20 Symmetry 1 1 O #1 s 1 + 2 2 O #1 s 3 + 4 3 O #1 s 5 + 6 4 O #1 x 7 - 8 5 O #1 x 9 - 10 6 O #1 y 11 - 12 7 O #1 y 13 - 14 8 O #1 z 15 + 16 9 O #1 z 17 + 18 10 O #1 xx 19 + 20 11 O #1 xy 21 + 22 12 O #1 xz 23 - 24 13 O #1 yy 25 + 26 14 O #1 yz 27 - 28 15 O #1 zz 29 + 30 16 H #2 s 31 + 32 17 H #2 s 33 + 34 18 H #2 x 35 - 36 19 H #2 y 37 - 38 20 H #2 z 39 + 40 Symmetry 2 21 O #1 s 1 - 2 22 O #1 s 3 - 4 23 O #1 s 5 - 6 24 O #1 x 7 + 8 25 O #1 x 9 + 10 26 O #1 y 11 + 12 27 O #1 y 13 + 14 28 O #1 z 15 - 16 29 O #1 z 17 - 18 30 O #1 xx 19 - 20 31 O #1 xy 21 - 22 32 O #1 xz 23 + 24 33 O #1 yy 25 - 26 34 O #1 yz 27 + 28 35 O #1 zz 29 - 30 36 H #2 s 31 - 32 37 H #2 s 33 - 34 38 H #2 x 35 + 36 39 H #2 y 37 + 38 40 H #2 z 39 - 40 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 7 perturbation 2 in 2 (y-translation) perturbation number: 8 perturbation 3 in 1 (z-translation) perturbation number: 3 relation for x-direction : 1 = - ( 4 ) relation for y-direction : 2 = - ( 5 ) relation for z-direction : 3 = - ( 6 ) 6 6 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 x -16.9336927209 O #1 y -4.8924030815 O #1 z 2.8105348688 H #2 x -2.3405619424 H #2 y 4.4423397882 H #2 z -2.8105348688 O #1 1 -8.4668463604 -2.4462015407 1.4052674344 O #1 2 8.4668463604 2.4462015407 1.4052674344 H #2 1 -1.1702809712 2.2211698941 -1.4052674344 H #2 2 1.1702809712 -2.2211698941 -1.4052674344 Kinetic energy integral gradient -------------------------------- O #1 x -0.1070455662 O #1 y -1.1826944638 O #1 z 0.7395956624 H #2 x -0.3414895771 H #2 y 1.1751729704 H #2 z -0.7395956624 O #1 1 -0.0535227831 -0.5913472319 0.3697978312 O #1 2 0.0535227831 0.5913472319 0.3697978312 H #2 1 -0.1707447885 0.5875864852 -0.3697978312 H #2 2 0.1707447885 -0.5875864852 -0.3697978312 Nuclear attraction integral gradient ------------------------------------ O #1 x 31.4247091134 O #1 y 13.8847203409 O #1 z -8.0481931102 H #2 x 5.2633065717 H #2 y -12.7009950748 H #2 z 8.0481931102 O #1 1 15.7123545567 6.9423601705 -4.0240965551 O #1 2 -15.7123545567 -6.9423601705 -4.0240965551 H #2 1 2.6316532858 -6.3504975374 4.0240965551 H #2 2 -2.6316532858 6.3504975374 4.0240965551 Reorthonormalization gradient ----------------------------- O #1 x -0.2528549747 O #1 y -0.6502153507 O #1 z 0.3783715271 H #2 x -0.1438299062 H #2 y 0.5967205625 H #2 z -0.3783715271 O #1 1 -0.1264274873 -0.3251076754 0.1891857635 O #1 2 0.1264274873 0.3251076754 0.1891857635 H #2 1 -0.0719149531 0.2983602812 -0.1891857635 H #2 2 0.0719149531 -0.2983602812 -0.1891857635 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.18865329 -0.47951328 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ O #1 x -14.1311785730 O #1 y -7.1592394030 O #1 z 4.1195673225 H #2 x -2.4373330156 H #2 y 6.4865588220 H #2 z -4.1195673225 O #1 1 -7.0655892865 -3.5796197015 2.0597836613 O #1 2 7.0655892865 3.5796197015 2.0597836613 H #2 1 -1.2186665078 3.2432794110 -2.0597836613 H #2 2 1.2186665078 -3.2432794110 -2.0597836613 Evaluation of 2e integral derivatives required 0.69 seconds. Molecular gradient ------------------ O #1 x -0.0000627213 O #1 y 0.0001680418 O #1 z -0.0001237293 H #2 x 0.0000921303 H #2 y -0.0002029317 H #2 z 0.0001237293 O #1 1 -0.0000313607 0.0000840209 -0.0000618647 O #1 2 0.0000313607 -0.0000840209 -0.0000618647 H #2 1 0.0000460652 -0.0001014658 0.0000618647 H #2 2 -0.0000460652 0.0001014658 0.0000618647 Molecular gradient norm 0.335E-03 Total dipole moment ------------------- au Debye z 0.69567493 1.76824566 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 9.00000184774399D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.7100 seconds. in runit xvdint 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513950703 0.8841353372 9.9918511294 Rotational constants (in MHz): 25524.1856615790 26505.7143069821 299548.2029709877 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 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 : 36.7859455642 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.33000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.010 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7859455642 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4531172027 0.4619019315D+01 largest error matrix element: 0.1880000214D+01 norm of error vector: 0.7744989500D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7172832094 0.4337398101D+01 largest error matrix element: 0.1474127193D+01 norm of error vector: 0.6997439158D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1487686048 0.4219790974D+01 largest error matrix element: -0.1128128769D+01 norm of error vector: 0.4957272138D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9645690718 0.1628268375D+01 largest error matrix element: -0.7127599484D+00 norm of error vector: 0.2946371557D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5858120240 0.6888487501D+00 largest error matrix element: -0.3539433433D+00 norm of error vector: 0.1491359915D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7372062860 0.4263266000D+00 largest error matrix element: 0.1905004944D+00 norm of error vector: 0.7214061653D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731593176 0.1775362796D+00 largest error matrix element: -0.8498402131D-01 norm of error vector: 0.3448875935D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835966254 0.6629882819D-01 largest error matrix element: -0.8041663613D-03 norm of error vector: 0.4292489036D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836037404 0.1005333227D-02 largest error matrix element: -0.4567461500D-03 norm of error vector: 0.1466612458D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836047982 0.6645628249D-03 largest error matrix element: 0.1886424208D-03 norm of error vector: 0.4255665006D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836048996 0.2926207166D-03 largest error matrix element: -0.7476370984D-04 norm of error vector: 0.1601554204D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836049178 0.1567905241D-03 largest error matrix element: -0.1539476642D-04 norm of error vector: 0.4337625602D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836049189 0.3373477396D-04 largest error matrix element: 0.2726897091D-05 norm of error vector: 0.8575996333D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836049189 0.6695772423D-05 largest error matrix element: 0.4243653017D-06 norm of error vector: 0.1908928159D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836049189 0.4823067624D-06 largest error matrix element: -0.8980025146D-07 norm of error vector: 0.5357868338D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836049189 0.1839776099D-06 largest error matrix element: 0.1989994184D-07 norm of error vector: 0.8724627211D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836049189 0.2128477207D-07 largest error matrix element: 0.6053024958D-08 norm of error vector: 0.2966692178D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836049189 0.6400466601D-08 largest error matrix element: 0.2315046731D-08 norm of error vector: 0.9413475948D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836049189 0.3411881132D-08 largest error matrix element: 0.8461069242D-09 norm of error vector: 0.2217962063D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836049189 0.1299026969D-08 largest error matrix element: -0.3214238774D-09 norm of error vector: 0.7088094198D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836049189 0.4736544698D-09 largest error matrix element: -0.1374109130D-09 norm of error vector: 0.3089682877D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836049189 0.2662134402D-09 largest error matrix element: 0.3476921856D-10 norm of error vector: 0.9806224937D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836049189 0.7791040729D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243019331 -561.2204377641 A A (1) 2 20 -20.6240142298 -561.2126088948 B B (2) 3 2 -1.4678499188 -39.9425578961 A A (1) 4 21 -1.2067451721 -32.8374776504 B B (2) 5 22 -0.7036430293 -19.1472589092 B B (2) 6 3 -0.6994828172 -19.0340528457 A A (1) 7 4 -0.5989279677 -16.2977936084 A A (1) 8 5 -0.5120667561 -13.9341602905 A A (1) 9 23 -0.4749805214 -12.9249841761 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1874012516 5.0994895647 A A (1) 11 24 0.1919533840 5.2233604091 B B (2) 12 25 0.3029998648 8.2451138145 B B (2) 13 26 0.8176720225 22.2501712732 B B (2) 14 7 0.8195765353 22.3019961307 A A (1) 15 27 1.1182748293 30.4300572827 B B (2) 16 8 1.1398892282 31.0182198521 A A (1) 17 9 1.1531975276 31.3803600913 A A (1) 18 28 1.2141171602 33.0380813061 B B (2) 19 29 1.2813853256 34.8685563139 B B (2) 20 10 1.3428257507 36.5404491304 A A (1) 21 30 1.4626402114 39.8007933756 B B (2) 22 11 1.5112292669 41.1229797480 A A (1) 23 31 1.6416616833 44.6722556515 B B (2) 24 12 1.6763148036 45.6152228075 A A (1) 25 13 1.9514925213 53.1032512353 A A (1) 26 32 2.0073189059 54.6223769775 B B (2) 27 14 2.4182583174 65.8046995212 A A (1) 28 33 2.4253868351 65.9986779544 B B (2) 29 15 2.7416171292 74.6038130365 A A (1) 30 16 2.7659359502 75.2655672819 A A (1) 31 34 2.8974271390 78.8436540831 B B (2) 32 17 3.2464134708 88.3401336516 A A (1) 33 35 3.2853432680 89.3994760666 B B (2) 34 36 3.4331348259 93.4211221367 B B (2) 35 18 3.5349947586 96.1928947877 A A (1) 36 37 3.8922660142 105.9148204618 B B (2) 37 19 3.9353789252 107.0879921338 A A (1) 38 38 4.2343691668 115.2239976490 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1700 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243019 1 20 2.7659360 1 2 -1.4678499 1 21 3.2464135 1 3 -0.6994828 1 22 3.5349948 1 4 -0.5989280 1 23 3.9353789 1 5 -0.5120668 1 24 0.1919534 2 6 -20.6240142 2 25 0.3029999 2 7 -1.2067452 2 26 0.8176720 2 8 -0.7036430 2 27 1.1182748 2 9 -0.4749805 2 28 1.2141172 2 10 0.1874013 1 29 1.2813853 2 11 0.8195765 1 30 1.4626402 2 12 1.1398892 1 31 1.6416617 2 13 1.1531975 1 32 2.0073189 2 14 1.3428258 1 33 2.4253868 2 15 1.5112293 1 34 2.8974271 2 16 1.6763148 1 35 3.2853433 2 17 1.9514925 1 36 3.4331348 2 18 2.4182583 1 37 3.8922660 2 19 2.7416171 1 38 4.2343692 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 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 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783604918924 a.u. E2(AA) = -0.050039524719 a.u. E2(AB) = -0.291222141480 a.u. E2(TOT) = -0.391301190919 a.u. Total MBPT(2) energy = -151.174906109842 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03409 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02328 [ 9 9 12 12]-0.02116 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01875 [ 4 9 25 12] 0.01875 [ 9 3 12 25] 0.01765 [ 3 9 25 12] 0.01765 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793943313. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03409 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02328 [ 9 9 12 12]-0.02116 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01875 [ 4 9 25 12] 0.01875 [ 9 3 12 25] 0.01765 [ 3 9 25 12] 0.01765 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793943313. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500395 a.u. The AB contribution to the correlation energy is: -0.2912221 a.u. The total correlation energy is -0.391301190919 a.u. W(mnij) AB contribution = 0.0557021114 a.u. W(abef) AB contribution = 0.0618777834 a.u. W(mbej) AB contribution = -0.1462786552 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053308 0.0093847929 8 24 T2 AA 0.0000026628 0.0040724728 9 4 25 12 T2 AB 0.0000010825-0.0042140048 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446868 a.u. The AB contribution to the correlation energy is: -0.3035190 a.u. The total correlation energy is -0.392892557076 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93847929E-02. Largest element of DIIS residual : 0.93847929E-02. W(mnij) AB contribution = 0.0623243420 a.u. W(abef) AB contribution = 0.0685731053 a.u. W(mbej) AB contribution = -0.1748432324 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322067 0.0016139837 8 24 T2 AA 0.0000003378-0.0003135358 3 2 26 25 T2 AB 0.0000005301-0.0049367318 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442897 a.u. The AB contribution to the correlation energy is: -0.3137371 a.u. The total correlation energy is -0.402316424594 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49367318E-02. Largest element of DIIS residual : -0.49828774E-02. W(mnij) AB contribution = 0.0683729088 a.u. W(abef) AB contribution = 0.0753425797 a.u. W(mbej) AB contribution = -0.1951542149 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262948 0.0019459631 8 24 T2 AA 0.0000002783 0.0004772021 9 4 25 12 T2 AB 0.0000001702-0.0012725385 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437026 a.u. The AB contribution to the correlation energy is: -0.3161619 a.u. The total correlation energy is -0.403567066341 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19459631E-02. Largest element of DIIS residual : 0.13787449E-02. W(mnij) AB contribution = 0.0709018519 a.u. W(abef) AB contribution = 0.0781303445 a.u. W(mbej) AB contribution = -0.2047496091 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061009 0.0004490082 8 24 T2 AA 0.0000000460 0.0000693845 5 3 25 24 T2 AB 0.0000000460-0.0003130885 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434397 a.u. The AB contribution to the correlation energy is: -0.3179597 a.u. The total correlation energy is -0.404839095960 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44900822E-03. Largest element of DIIS residual : -0.25047422E-03. W(mnij) AB contribution = 0.0711691383 a.u. W(abef) AB contribution = 0.0784869332 a.u. W(mbej) AB contribution = -0.2058887734 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035615-0.0002522190 8 25 T2 AA 0.0000000110 0.0000256883 5 4 25 24 T2 AB 0.0000000121 0.0000903634 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433902 a.u. The AB contribution to the correlation energy is: -0.3181273 a.u. The total correlation energy is -0.404907831098 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25221899E-03. Largest element of DIIS residual : -0.19687429E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01035 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 4 12 ]-0.00730 [ 3 18 ] 0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00583 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353347587. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05925 [ 3 3 25 25]-0.03875 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02171 [ 5 4 24 25] 0.02030 [ 4 5 25 24] 0.02030 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135522075. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712151556 a.u. W(abef) AB contribution = 0.0785568035 a.u. W(mbej) AB contribution = -0.2060967530 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013157-0.0000945330 8 25 T2 AA 0.0000000044-0.0000071355 4 3 25 24 T2 AB 0.0000000046 0.0000357976 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433830 a.u. The AB contribution to the correlation energy is: -0.3181537 a.u. The total correlation energy is -0.404919603192 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94532969E-04. Largest element of DIIS residual : -0.56173595E-04. W(mnij) AB contribution = 0.0711921742 a.u. W(abef) AB contribution = 0.0785348883 a.u. W(mbej) AB contribution = -0.2060216320 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006277-0.0000485747 9 24 T2 AA 0.0000000022-0.0000045079 4 3 25 24 T2 AB 0.0000000016 0.0000126697 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433868 a.u. The AB contribution to the correlation energy is: -0.3181438 a.u. The total correlation energy is -0.404917411728 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48574720E-04. Largest element of DIIS residual : 0.30485762E-04. W(mnij) AB contribution = 0.0711942933 a.u. W(abef) AB contribution = 0.0785372373 a.u. W(mbej) AB contribution = -0.2060246293 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002527 0.0000238662 9 25 T2 AA 0.0000000007-0.0000018070 4 3 25 24 T2 AB 0.0000000007 0.0000047413 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181423 a.u. The total correlation energy is -0.404917766971 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23866211E-04. Largest element of DIIS residual : 0.18481161E-04. W(mnij) AB contribution = 0.0711923854 a.u. W(abef) AB contribution = 0.0785343987 a.u. W(mbej) AB contribution = -0.2060161783 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001364 0.0000127660 9 25 T2 AA 0.0000000003-0.0000004732 4 3 25 24 T2 AB 0.0000000003-0.0000034340 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181417 a.u. The total correlation energy is -0.404918246395 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12765953E-04. Largest element of DIIS residual : 0.83852372E-05. W(mnij) AB contribution = 0.0711934093 a.u. W(abef) AB contribution = 0.0785355231 a.u. W(mbej) AB contribution = -0.2060194224 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000726 0.0000071204 9 25 T2 AA 0.0000000002 0.0000003635 5 3 25 24 T2 AB 0.0000000002-0.0000016178 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181420 a.u. The total correlation energy is -0.404918286174 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71204449E-05. Largest element of DIIS residual : 0.28513393E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355033313. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135096544. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711932906 a.u. W(abef) AB contribution = 0.0785353624 a.u. W(mbej) AB contribution = -0.2060190563 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000236 0.0000017447 9 25 T2 AA 0.0000000001 0.0000002201 5 3 25 24 T2 AB 0.0000000001-0.0000008972 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918408289 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17447374E-05. Largest element of DIIS residual : 0.80024563E-06. W(mnij) AB contribution = 0.0711933842 a.u. W(abef) AB contribution = 0.0785355635 a.u. W(mbej) AB contribution = -0.2060196522 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005643 9 25 T2 AA 0.0000000000 0.0000000738 5 3 25 24 T2 AB 0.0000000000 0.0000001634 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181422 a.u. The total correlation energy is -0.404918379222 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56433187E-06. Largest element of DIIS residual : -0.29234836E-06. W(mnij) AB contribution = 0.0711933425 a.u. W(abef) AB contribution = 0.0785355189 a.u. W(mbej) AB contribution = -0.2060195210 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001289 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181422 a.u. The total correlation energy is -0.404918373540 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12890211E-06. Largest element of DIIS residual : -0.83821466E-07. W(mnij) AB contribution = 0.0711933226 a.u. W(abef) AB contribution = 0.0785354969 a.u. W(mbej) AB contribution = -0.2060194462 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000651 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918367959 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65149056E-07. Largest element of DIIS residual : 0.24558863E-07. W(mnij) AB contribution = 0.0711933136 a.u. W(abef) AB contribution = 0.0785354839 a.u. W(mbej) AB contribution = -0.2060194046 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918367357 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21358203E-07. Largest element of DIIS residual : 0.16301568E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355031565. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135099857. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711933133 a.u. W(abef) AB contribution = 0.0785354828 a.u. W(mbej) AB contribution = -0.2060194011 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 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918368352 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94687693E-08. Largest element of DIIS residual : 0.67289080E-08. W(mnij) AB contribution = 0.0711933149 a.u. W(abef) AB contribution = 0.0785354848 a.u. W(mbej) AB contribution = -0.2060194071 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918368716 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62348298E-08. Largest element of DIIS residual : 0.38574473E-08. W(mnij) AB contribution = 0.0711933157 a.u. W(abef) AB contribution = 0.0785354857 a.u. W(mbej) AB contribution = -0.2060194100 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 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369188 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23162831E-08. Largest element of DIIS residual : 0.14313787E-08. W(mnij) AB contribution = 0.0711933160 a.u. W(abef) AB contribution = 0.0785354861 a.u. W(mbej) AB contribution = -0.2060194115 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 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369268 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12782770E-08. Largest element of DIIS residual : 0.70413670E-09. W(mnij) AB contribution = 0.0711933161 a.u. W(abef) AB contribution = 0.0785354862 a.u. W(mbej) AB contribution = -0.2060194117 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 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369300 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46913306E-09. Largest element of DIIS residual : -0.32217288E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355031690. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135099930. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711933160 a.u. W(abef) AB contribution = 0.0785354862 a.u. W(mbej) AB contribution = -0.2060194116 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369285 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20043265E-09. Largest element of DIIS residual : -0.75090623E-10. W(mnij) AB contribution = 0.0711933160 a.u. W(abef) AB contribution = 0.0785354861 a.u. W(mbej) AB contribution = -0.2060194114 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369271 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51692692E-10. Largest element of DIIS residual : -0.23990842E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369266 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391301190919 -151.174906109842 DIIS 1 -0.392892557076 -151.176497476000 DIIS 2 -0.402316424594 -151.185921343518 DIIS 3 -0.403567066341 -151.187171985264 DIIS 4 -0.404839095960 -151.188444014884 DIIS 5 -0.404907831098 -151.188512750021 DIIS 6 -0.404919603192 -151.188524522115 DIIS 7 -0.404917411728 -151.188522330652 DIIS 8 -0.404917766971 -151.188522685895 DIIS 9 -0.404918246395 -151.188523165319 DIIS 10 -0.404918286174 -151.188523205097 DIIS 11 -0.404918408289 -151.188523327212 DIIS 12 -0.404918379222 -151.188523298145 DIIS 13 -0.404918373540 -151.188523292464 DIIS 14 -0.404918367959 -151.188523286882 DIIS 15 -0.404918367357 -151.188523286281 DIIS 16 -0.404918368352 -151.188523287276 DIIS 17 -0.404918368716 -151.188523287639 DIIS 18 -0.404918369188 -151.188523288112 DIIS 19 -0.404918369268 -151.188523288192 DIIS 20 -0.404918369300 -151.188523288224 DIIS 21 -0.404918369285 -151.188523288208 DIIS 22 -0.404918369266 -151.188523288189 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.2300 seconds. in runit xvcc 0 GETMEM: Allocated 152 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 ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0355031691. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3135099928. ----------------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0433706 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3181827 a.u. The total Lambda pseudoenergy is -0.404923834466 a.u. The AA contribution to the Lambda pseudoenergy is: -0.0433706 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3181827 a.u. The total Lambda pseudoenergy is -0.404923834466 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000291961-0.0015537934 8 24 L2 AA 0.0000004650-0.0005774187 5 4 27 25 L2 AB 0.0000002550 0.0021825463 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0422540 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3114629 a.u. The total Lambda pseudoenergy is -0.395970763258 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.21825463E-02. Largest element of DIIS residual : 0.21825463E-02. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000088162-0.0004377194 8 24 L2 AA 0.0000000616 0.0000709748 4 3 25 24 L2 AB 0.0000000469 0.0003979381 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423316 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3109343 a.u. The total Lambda pseudoenergy is -0.395597522945 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.43771935E-03. Largest element of DIIS residual : -0.30464771E-03. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000036529-0.0002874557 8 24 L2 AA 0.0000000253-0.0000243829 4 3 29 25 L2 AB 0.0000000193 0.0001678489 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423469 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3106867 a.u. The total Lambda pseudoenergy is -0.395380607514 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.28745568E-03. Largest element of DIIS residual : -0.22716631E-03. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000014431-0.0001200478 8 24 L2 AA 0.0000000088 0.0000113241 5 3 27 25 L2 AB 0.0000000062 0.0000376881 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423621 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105633 a.u. The total Lambda pseudoenergy is -0.395287412224 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.12004780E-03. Largest element of DIIS residual : 0.60199385E-04. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000006154 0.0000451893 9 24 L2 AA 0.0000000027-0.0000036000 9 3 25 12 L2 AB 0.0000000021-0.0000158606 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423686 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105399 a.u. The total Lambda pseudoenergy is -0.395277041409 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.45189278E-04. Largest element of DIIS residual : 0.30917413E-04. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01254 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00652 [ 4 12 ]-0.00623 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 9 24 ]-0.00495 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 26 ] 0.00443 [ 7 25 ]-0.00430 [ 4 20 ]-0.00427 [ 5 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0302071888. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05630 [ 3 3 25 25]-0.03690 [ 4 3 25 25]-0.03334 [ 3 4 25 25]-0.03334 [ 4 4 25 24] 0.03083 [ 4 4 24 25] 0.03083 [ 5 5 25 25]-0.02844 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02292 [ 4 5 25 25]-0.02292 [ 9 9 12 12]-0.02183 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02087 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048346188. ----------------------------------------------------------------------------- After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000002538 0.0000202312 9 24 L2 AA 0.0000000010 0.0000015007 4 3 25 24 L2 AB 0.0000000007-0.0000065187 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423700 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105368 a.u. The total Lambda pseudoenergy is -0.395276894036 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.20231247E-04. Largest element of DIIS residual : -0.15376831E-04. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000001166-0.0000105028 9 25 L2 AA 0.0000000005 0.0000009868 9 4 25 12 L2 AB 0.0000000003-0.0000020384 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423698 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105375 a.u. The total Lambda pseudoenergy is -0.395277110796 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.10502777E-04. Largest element of DIIS residual : 0.66383593E-05. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000560-0.0000053784 9 25 L2 AA 0.0000000002 0.0000003504 4 3 25 24 L2 AB 0.0000000001 0.0000010853 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105383 a.u. The total Lambda pseudoenergy is -0.395277350089 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.53783629E-05. Largest element of DIIS residual : -0.33675538E-05. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000258-0.0000023009 9 25 L2 AA 0.0000000001-0.0000001088 9 3 25 12 L2 AB 0.0000000001 0.0000008614 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105386 a.u. The total Lambda pseudoenergy is -0.395277472008 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.23008660E-05. Largest element of DIIS residual : -0.10244787E-05. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000080-0.0000006700 8 25 L2 AA 0.0000000000-0.0000000507 9 5 25 12 L2 AB 0.0000000000 0.0000003698 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105385 a.u. The total Lambda pseudoenergy is -0.395277440868 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.67000872E-06. Largest element of DIIS residual : -0.30800733E-06. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00652 [ 4 12 ]-0.00624 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00487 [ 9 26 ] 0.00442 [ 7 25 ]-0.00430 [ 4 20 ]-0.00427 [ 2 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301854575. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05629 [ 3 3 25 25]-0.03692 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03082 [ 4 4 24 25] 0.03082 [ 5 5 25 25]-0.02844 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02291 [ 4 5 25 25]-0.02291 [ 9 9 12 12]-0.02183 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02087 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048397555. ----------------------------------------------------------------------------- After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000023-0.0000002220 8 25 L2 AA 0.0000000000-0.0000000234 5 3 25 24 L2 AB 0.0000000000 0.0000000905 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277387868 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.22195827E-06. Largest element of DIIS residual : -0.11575018E-06. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000008-0.0000000703 8 25 L2 AA 0.0000000000-0.0000000065 5 3 25 24 L2 AB 0.0000000000-0.0000000236 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277374343 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.70281436E-07. Largest element of DIIS residual : -0.38640494E-07. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000003-0.0000000273 8 25 L2 AA 0.0000000000-0.0000000018 4 3 25 24 L2 AB 0.0000000000-0.0000000122 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277374529 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.27323227E-07. Largest element of DIIS residual : -0.12534327E-07. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000103 9 24 L2 AA 0.0000000000 0.0000000007 5 4 25 24 L2 AB 0.0000000000-0.0000000042 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277375827 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.10263868E-07. Largest element of DIIS residual : -0.97190279E-08. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001-0.0000000065 9 24 L2 AA 0.0000000000-0.0000000005 4 3 25 24 L2 AB 0.0000000000 0.0000000014 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277376323 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.65157112E-08. Largest element of DIIS residual : 0.42820550E-08. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01252 [ 4 14 ] 0.00903 [ 4 17 ]-0.00665 [ 3 13 ]-0.00652 [ 4 12 ]-0.00624 [ 3 18 ] 0.00600 [ 5 14 ] 0.00539 [ 5 11 ] 0.00528 [ 3 14 ] 0.00494 [ 3 10 ] 0.00490 [ 9 24 ]-0.00487 [ 9 26 ] 0.00442 [ 7 25 ]-0.00430 [ 4 20 ]-0.00427 [ 2 10 ]-0.00425 ----------------------------------------------------------------------------- Norm of L1AA vector ( 130 symmetry allowed elements): 0.0301854344. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05629 [ 3 3 25 25]-0.03692 [ 4 3 25 25]-0.03335 [ 3 4 25 25]-0.03335 [ 4 4 25 24] 0.03082 [ 4 4 24 25] 0.03082 [ 5 5 25 25]-0.02844 [ 5 5 27 27]-0.02404 [ 5 4 25 25]-0.02291 [ 4 5 25 25]-0.02291 [ 9 9 12 12]-0.02183 [ 5 5 24 24]-0.02106 [ 4 4 24 24]-0.02087 [ 5 4 24 25] 0.01932 [ 4 5 25 24] 0.01932 ----------------------------------------------------------------------------- Norm of L2AB vector ( 34061 symmetry allowed elements): 0.3048396689. ----------------------------------------------------------------------------- After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000-0.0000000038 9 24 L2 AA 0.0000000000-0.0000000003 4 3 25 24 L2 AB 0.0000000000 0.0000000006 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277376392 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.37585667E-08. Largest element of DIIS residual : -0.22585795E-08. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000017 9 25 L2 AA 0.0000000000-0.0000000001 4 3 25 24 L2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277376365 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.17187706E-08. Largest element of DIIS residual : 0.11630150E-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 0.0000000008 9 25 L2 AA 0.0000000000 0.0000000000 9 3 25 12 L2 AB 0.0000000000-0.0000000002 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277376354 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.79781717E-09. Largest element of DIIS residual : 0.21927794E-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 0.0000000002 9 25 L2 AA 0.0000000000 0.0000000000 5 3 25 24 L2 AB 0.0000000000-0.0000000001 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277376366 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.23318932E-09. Largest element of DIIS residual : 0.10511602E-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 0.0000000001 8 25 L2 AA 0.0000000000 0.0000000000 9 5 25 12 L2 AB 0.0000000000 0.0000000000 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277376369 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.73383672E-10. Largest element of DIIS residual : 0.41285946E-10. Amplitude equations converged in 20 iterations. The AA contribution to the Lambda pseudoenergy is: -0.0423695 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3105384 a.u. The total Lambda pseudoenergy is -0.395277376380 a.u. s1 after singles, spin case 1 : 0.997860858662664 The AA contribution to the Lambda pseudoenergy is: 0.0000000 a.u. = 0.884350311724. A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.5000 seconds. in runit xlambda 0 GETMEM: Allocated 152 MB of memory in. CCSD density and intermediates are calculated. The iterative expansion of D(ai) converged after 15 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99993 1.99992 1.98562 1.98039 1.97571 1.97285 1.96476 1.96258 1.93098 0.06642 0.02667 0.02667 0.01798 0.01590 0.01078 0.00966 0.00582 0.00537 0.00536 0.00473 0.00464 0.00434 0.00426 0.00391 0.00309 0.00276 0.00270 0.00102 0.00098 0.00070 0.00067 0.00063 0.00062 0.00058 0.00045 0.00040 0.00009 0.00006 Trace of density matrix : 18.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.2900 seconds. in runit xdens 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xanti 0 GETMEM: Allocated 152 MB of memory in. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xbcktrn 0 GETMEM: Allocated 152 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 1 symmetry operations Rotation about the Z-axis Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 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 Atomic type number 2 -------------------- 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 Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 O #1 x 1 7 O #1 y 2 8 O #1 z 3 9 H #2 x 4 10 H #2 y 5 11 H #2 z 6 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 O #1 1 x 1.3679360330 2 y 0.1152277993 3 z -0.0561783156 4 O #1 2 x -1.3679360330 5 y -0.1152277993 6 z -0.0561783156 7 H #2 1 x 1.7991586350 8 y -1.3904340149 9 z 0.8915906343 10 H #2 2 x -1.7991586350 11 y 1.3904340149 12 z 0.8915906343 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 6 Symmetry 1 1 O #1 x 1 - 4 2 O #1 y 2 - 5 3 O #1 z 3 + 6 4 H #2 x 7 - 10 5 H #2 y 8 - 11 6 H #2 z 9 + 12 Symmetry 2 7 O #1 x 1 + 4 8 O #1 y 2 + 5 9 O #1 z 3 - 6 10 H #2 x 7 + 10 11 H #2 y 8 + 11 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 20 20 Symmetry 1 1 O #1 s 1 + 2 2 O #1 s 3 + 4 3 O #1 s 5 + 6 4 O #1 x 7 - 8 5 O #1 x 9 - 10 6 O #1 y 11 - 12 7 O #1 y 13 - 14 8 O #1 z 15 + 16 9 O #1 z 17 + 18 10 O #1 xx 19 + 20 11 O #1 xy 21 + 22 12 O #1 xz 23 - 24 13 O #1 yy 25 + 26 14 O #1 yz 27 - 28 15 O #1 zz 29 + 30 16 H #2 s 31 + 32 17 H #2 s 33 + 34 18 H #2 x 35 - 36 19 H #2 y 37 - 38 20 H #2 z 39 + 40 Symmetry 2 21 O #1 s 1 - 2 22 O #1 s 3 - 4 23 O #1 s 5 - 6 24 O #1 x 7 + 8 25 O #1 x 9 + 10 26 O #1 y 11 + 12 27 O #1 y 13 + 14 28 O #1 z 15 - 16 29 O #1 z 17 - 18 30 O #1 xx 19 - 20 31 O #1 xy 21 - 22 32 O #1 xz 23 + 24 33 O #1 yy 25 - 26 34 O #1 yz 27 + 28 35 O #1 zz 29 - 30 36 H #2 s 31 - 32 37 H #2 s 33 - 34 38 H #2 x 35 + 36 39 H #2 y 37 + 38 40 H #2 z 39 - 40 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 7 perturbation 2 in 2 (y-translation) perturbation number: 8 perturbation 3 in 1 (z-translation) perturbation number: 3 relation for x-direction : 1 = - ( 4 ) relation for y-direction : 2 = - ( 5 ) relation for z-direction : 3 = - ( 6 ) 6 6 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 x -16.9349262007 O #1 y -4.8934527642 O #1 z 2.8126893192 H #2 x -2.3402572217 H #2 y 4.4445938083 H #2 z -2.8126893192 O #1 1 -8.4674631003 -2.4467263821 1.4063446596 O #1 2 8.4674631003 2.4467263821 1.4063446596 H #2 1 -1.1701286109 2.2222969042 -1.4063446596 H #2 2 1.1701286109 -2.2222969042 -1.4063446596 Kinetic energy integral gradient -------------------------------- O #1 x -0.1073705320 O #1 y -1.1833406439 O #1 z 0.7402137400 H #2 x -0.3411727080 H #2 y 1.1758014350 H #2 z -0.7402137400 O #1 1 -0.0536852660 -0.5916703219 0.3701068700 O #1 2 0.0536852660 0.5916703219 0.3701068700 H #2 1 -0.1705863540 0.5879007175 -0.3701068700 H #2 2 0.1705863540 -0.5879007175 -0.3701068700 Nuclear attraction integral gradient ------------------------------------ O #1 x 31.4297763794 O #1 y 13.8873021175 O #1 z -8.0531654102 H #2 x 5.2599583746 H #2 y -12.7051503041 H #2 z 8.0531654102 O #1 1 15.7148881897 6.9436510588 -4.0265827051 O #1 2 -15.7148881897 -6.9436510588 -4.0265827051 H #2 1 2.6299791873 -6.3525751521 4.0265827051 H #2 2 -2.6299791873 6.3525751521 4.0265827051 Reorthonormalization gradient ----------------------------- O #1 x -0.2531064604 O #1 y -0.6503456539 O #1 z 0.3785762704 H #2 x -0.1436111321 H #2 y 0.5968681265 H #2 z -0.3785762704 O #1 1 -0.1265532302 -0.3251728269 0.1892881352 O #1 2 0.1265532302 0.3251728269 0.1892881352 H #2 1 -0.0718055660 0.2984340633 -0.1892881352 H #2 2 0.0718055660 -0.2984340633 -0.1892881352 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.18857746 -0.47932053 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.04 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ O #1 x -14.1343104865 O #1 y -7.1603312501 O #1 z 4.1218099482 H #2 x -2.4350094404 H #2 y 6.4880900300 H #2 z -4.1218099482 O #1 1 -7.0671552432 -3.5801656251 2.0609049741 O #1 2 7.0671552432 3.5801656251 2.0609049741 H #2 1 -1.2175047202 3.2440450150 -2.0609049741 H #2 2 1.2175047202 -3.2440450150 -2.0609049741 Evaluation of 2e integral derivatives required 0.67 seconds. Molecular gradient ------------------ O #1 x 0.0000626998 O #1 y -0.0001681946 O #1 z 0.0001238676 H #2 x -0.0000921275 H #2 y 0.0002030957 H #2 z -0.0001238676 O #1 1 0.0000313499 -0.0000840973 0.0000619338 O #1 2 -0.0000313499 0.0000840973 0.0000619338 H #2 1 -0.0000460637 0.0001015478 -0.0000619338 H #2 2 0.0000460637 -0.0001015478 -0.0000619338 Molecular gradient norm 0.336E-03 Total dipole moment ------------------- au Debye z 0.69575076 1.76843841 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 1.99999958276749D-002 cpu in intexp 7.00000599026680D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.7000 seconds. in runit xvdint 0 GETMEM: Allocated 152 MB of memory in. there are 0 more gradients Vibrational frequencies (cm-1) : 1 351.02699 185.09671 2 922.49895 1.35503 3 1462.49298 0.16364 4 3816.43543 11.08670 Vibrational frequencies (cm-1) : 1 0.00000 0.00000 2 0.00000 0.00000 @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561975 0.8841090913 9.9898495110 Rotational constants (in MHz): 25523.0202833615 26504.9274741200 299488.1959528600 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** @GEOPT-W, Archive file not created for single-point calculation. Used masses (in AMU) in vibrational analysis: 15.994914630 15.994914630 1.007825035 1.007825035 Normal Coordinate Analysis ---------------------------------------------------------------- Irreducible Harmonic Infrared Type Representation Frequency Intensity ---------------------------------------------------------------- (cm-1) (km/mol) ---------------------------------------------------------------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000 0.0000 --------- ---- 0.0000 0.0000 --------- ---- 0.0000 0.0000 --------- A 351.0275 185.0967 VIBRATION A 922.5002 1.3550 VIBRATION A 1462.4950 0.1636 VIBRATION A 3816.4406 11.0867 VIBRATION ---------------------------------------------------------------- Normal Coordinates A A A 351.03 922.50 1462.49 VIBRATION VIBRATION VIBRATION X Y Z X Y Z X Y Z O 0.042 0.1190 0.1457 0.7017 0.0597 -0.0154 0.0229 -0.1950 0.0183 O -0.042-0.1190 0.1457 -0.7017 -0.0597 -0.0154 -0.0229 0.1950 0.0183 H 0.007-0.3550 -0.5803 0.0007 -0.0022 0.0613 0.6706 0.0781 -0.0730 H -0.007 0.3550 -0.5803 -0.0007 0.0022 0.0613 -0.6706 -0.0781 -0.0730 Normal modes in internal coordinates --------------------------------------------------------------------------- 0.000 0.000 0.000 0.000 0.000 --------------------------------------------------------------------------- R1 0.000000 0.000000 0.000000 0.000000 0.000000 R2 0.053153 -0.037359 -0.048240 -0.167542 -0.041670 A -0.031732 -0.001378 -0.035485 0.069008 -0.093752 R2 -0.053153 0.037359 0.048240 0.167542 0.041670 A 0.031732 0.001378 0.035485 -0.069008 0.093752 D 0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- 0.000 0.000 0.000 351.027 922.500 --------------------------------------------------------------------------- R1 0.000000 0.000000 0.000000 0.032525 0.918967 R2 -0.418674 0.476553 -0.297711 -0.004364 0.016842 A 0.209522 0.282629 0.153087 -0.046062 -0.255517 R2 0.418674 -0.476553 0.297711 -0.004364 0.016842 A -0.209522 -0.282629 -0.153087 -0.046062 -0.255517 D 0.000000 0.000000 0.000000 0.997327 -0.156060 --------------------------------------------------------------------------- 1462.495 3816.441 --------------------------------------------------------------------------- R1 0.005710 0.016866 R2 0.021257 -0.706442 A 0.706057 0.027606 R2 0.021257 -0.706442 A 0.706057 0.027606 D 0.045051 -0.008425 --------------------------------------------------------------------------- ---------------------------------------------------------------- Dipole Moment Function (Normal Coordinate Basis) ---------------------------------------------------------------- Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ ---------------------------------------------------------------- Q9 A 0.000000 0.000000 -0.435739 Q10 A 0.000000 0.000000 0.037282 Q11 A 0.000000 0.000000 -0.012956 Q12 A 0.000000 0.000000 -0.106642 ---------------------------------------------------------------- --------------------------------------------------------------------------- Quartic centrifugal distortion parameters CM-1 MHz --------------------------------------------------------------------------- 1 1 1 1 -0.1491916858E-02 -44.7265422110 1 1 1 2 -0.2413389755E-01 -723.5160467027 1 1 1 3 0.5368610504E-01 1609.4689389459 1 1 2 1 -0.2413389755E-01 -723.5160467027 1 1 2 2 -0.2330050518E-04 -0.6985315722 1 1 2 3 0.7432494709E-03 22.2820585779 1 1 3 1 0.5368610504E-01 1609.4689389459 1 1 3 2 0.7432494709E-03 22.2820585779 1 1 3 3 -0.2480053167E-04 -0.7435012348 1 2 1 1 -0.2413389755E-01 -723.5160467027 1 2 1 2 -0.3182308276E+10******************** 1 2 1 3 0.8439387473E+10******************** 1 2 2 1 -0.3182308276E+10******************** 1 2 2 2 -0.5598585298E-03 -16.7841364770 1 2 2 3 0.1433674044E+08******************** 1 2 3 1 0.8439387473E+10******************** 1 2 3 2 0.1433674044E+08******************** 1 2 3 3 0.6952720094E-05 0.2084373047 1 3 1 1 0.5368610504E-01 1609.4689389459 1 3 1 2 0.8439387473E+10******************** 1 3 1 3 -0.4868256823E+11******************** 1 3 2 1 0.8439387473E+10******************** 1 3 2 2 0.1217455821E-01 364.9840729471 1 3 2 3 0.1528991481E+10******************** 1 3 3 1 -0.4868256823E+11******************** 1 3 3 2 0.1528991481E+10******************** 1 3 3 3 0.0000000000E+00 0.0000000000 2 1 1 1 -0.2413389755E-01 -723.5160467027 2 1 1 2 -0.3182308276E+10******************** 2 1 1 3 0.8439387473E+10******************** 2 1 2 1 -0.3182308276E+10******************** 2 1 2 2 -0.5598585298E-03 -16.7841364770 2 1 2 3 0.1433674044E+08******************** 2 1 3 1 0.8439387473E+10******************** 2 1 3 2 0.1433674044E+08******************** 2 1 3 3 0.6952720094E-05 0.2084373047 2 2 1 1 -0.2330050518E-04 -0.6985315722 2 2 1 2 -0.5598585298E-03 -16.7841364770 2 2 1 3 0.1217455821E-01 364.9840729471 2 2 2 1 -0.5598585298E-03 -16.7841364770 2 2 2 2 -0.1258773809E-04 -0.3773708944 2 2 2 3 -0.6332899846E-03 -18.9855561119 2 2 3 1 0.1217455821E-01 364.9840729471 2 2 3 2 -0.6332899846E-03 -18.9855561119 2 2 3 3 -0.9910599241E-05 -0.2971122907 2 3 1 1 0.7432494709E-03 22.2820585779 2 3 1 2 0.1433674044E+08******************** 2 3 1 3 0.1528991481E+10******************** 2 3 2 1 0.1433674044E+08******************** 2 3 2 2 -0.6332899846E-03 -18.9855561119 2 3 2 3 -0.9342508551E+08******************** 2 3 3 1 0.1528991481E+10******************** 2 3 3 2 -0.9342508551E+08******************** 2 3 3 3 0.0000000000E+00 0.0000000000 3 1 1 1 0.5368610504E-01 1609.4689389459 3 1 1 2 0.8439387473E+10******************** 3 1 1 3 -0.4868256823E+11******************** 3 1 2 1 0.8439387473E+10******************** 3 1 2 2 0.1217455821E-01 364.9840729471 3 1 2 3 0.1528991481E+10******************** 3 1 3 1 -0.4868256823E+11******************** 3 1 3 2 0.1528991481E+10******************** 3 1 3 3 0.0000000000E+00 0.0000000000 3 2 1 1 0.7432494709E-03 22.2820585779 3 2 1 2 0.1433674044E+08******************** 3 2 1 3 0.1528991481E+10******************** 3 2 2 1 0.1433674044E+08******************** 3 2 2 2 -0.6332899846E-03 -18.9855561119 3 2 2 3 -0.9342508551E+08******************** 3 2 3 1 0.1528991481E+10******************** 3 2 3 2 -0.9342508551E+08******************** 3 2 3 3 0.0000000000E+00 0.0000000000 3 3 1 1 -0.2480053167E-04 -0.7435012348 3 3 1 2 0.6952720094E-05 0.2084373047 3 3 1 3 0.0000000000E+00 0.0000000000 3 3 2 1 0.6952720094E-05 0.2084373047 3 3 2 2 -0.9910599241E-05 -0.2971122907 3 3 2 3 0.0000000000E+00 0.0000000000 3 3 3 1 0.0000000000E+00 0.0000000000 3 3 3 2 0.0000000000E+00 0.0000000000 3 3 3 3 -0.1308223767E-04 -0.3921956186 --------------------------------------------------------------------------- ------------------------------------------------------------ Parameter (MHz) (CM-1) ------------------------------------------------------------ R6 0.175051E+12 0.583907E+07 R5 0.170508E+15 0.568753E+10 SI -.113577E+01 A-reduced centrifugal distortion parameters DJ 0.350102E+12 0.116781E+08 DK -.777085E+15 -.259208E+11 DJK 0.776735E+15 0.259091E+11 DELJ 0.961888E-01 0.320851E-05 DELK -.778835E+15 -.259792E+11 DELJK 0.778835E+15 0.000000E+00 delJ -.926545E-03 0.000000E+00 delK -.340221E+15 0.000000E+00 S-reduced centrifugal distortion parameters DJ -.149775E+15 -.499595E+10 DK -.152771E+16 -.509589E+11 DJK 0.167748E+16 0.559548E+11 D1 0.926545E-03 0.309062E-07 D2 -.748874E+14 -.249797E+10 ------------------------------------------------------------ Centrifugal corrections for various types of rotational constants (MHz) ... Bx''-Bx ******************** By''-By ******************** Bz''-Bz ******************** Bx''-Bx' ******************** By''-By' ******************** Bz''-Bz' ******************** Bx'-Bx ******************** By'-By ******************** Bz'-Bz ******************** BxSR-Bx ******************** BySR-By ******************** BzSR-Bz ******************** BxSR-Bx'' ******************** BySR-By'' ******************** BzSR-Bz'' ******************** BxSR-Bx' ******************** BySR-By' ******************** BzSR-Bz' ******************** Vibrational frequencies after rotational projection of Cartesian force constants: 1 0.0000i 2 0.0000i 3 0.0000i 4 0.0000i 5 0.0000i 6 0.0000 7 0.0000 8 0.0000 9 351.0275 10 922.5002 11 1462.4950 12 3816.4406 Zero-point vibrational energy: 9.3672 kcal/mol 0.0000 kJ/mol.