Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Intel X86 Linux Version Q-chem begins on Sun Oct 26 10:23:21 2008 theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment FNO calculations using different thresholds. The first job does full virtual space calculations (no ovos) $end $molecule 0 1 O H 1 1.0 H 1 1.0 2 100. $end $rem correlation = ccsd(t) basis = 6-311+G(2df,2pd) $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.000000 0.000000 0.128558 2 H -0.766044 0.000000 -0.514230 3 H 0.766044 0.000000 -0.514230 ---------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 8.8122312670 hartrees There are 5 alpha and 5 beta electrons Requested basis set is 6-311+G(2df,2pd) There are 20 shells and 62 basis functions Total memory of 1361MB is distributed as follows: QALLOC including MEM_STATIC uses 1301MB MEM_STATIC is set to 301MB CCMAN JOB total tmp buffer size is 1060MB CC_TMPBUFFSIZE is set to 60MB CC_BLCK_TNSR_BUFFSIZE is set to 1000MB Warning: actual memory use might exceed 1361MB Total QAlloc Memory Limit 1301 MB Mega-Array Size 295 MB MEM_STATIC part 301 MB Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 1.000000 H ( 3) 1.000000 1.532089 A cutoff of 1.0D-14 yielded 210 shell pairs There are 2050 function pairs ( 2556 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 1.82E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.8517756252 5.14E-02 2 -76.0163101989 9.29E-03 3 -76.0405609114 5.79E-03 4 -76.0507923985 5.65E-04 5 -76.0509601681 1.60E-04 6 -76.0509817937 3.38E-05 7 -76.0509832590 6.76E-06 8 -76.0509833249 1.00E-06 9 -76.0509833260 8.97E-08 10 -76.0509833260 9.64E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.75 s ****************************************************** * C C M A N * * * * Anna I. Krylov * * C. David Sherrill * * Steven R. Gwaltney * * Edward F. C. Byrd * * June 2000 * * * * AND * * * * Sergey V. Levchenko * * Lyudmila V. Slipchenko * * Tao Wang * * Ana-Maria C. Cristian * * * * November 2003 * * * * AND * * * * Piotr A. Pieniazek * * C. Melania Oana * * E. Epifanovsky * * * * October 2007 * * * * * ****************************************************** USER PARAMETERS: PRINT 1 CCSD_SCRF no MAXITER 200 E CONVERG 8 T CONVERG 8 Z CONVERG 8 THETAGR CONV 6 THETA CONVERG 5 THETA STEPSZ 1.0E+00 RESET THETA 15 DIIS MODE 0 DIIS12 SWITCH 5 DIIS SIZE 7 DIIS FREQ 1 DIIS MIN OVLP 11 DIIS MAX OVLP 1.0E+00 DIIS START 3 SAVEAMLPL no RESTART no RESTART_NO_SCF no REORTHOGONALIZE_MO no PRECONV FROZEN 0 PRECONV TZ 0 ITERATE OV 0 THETAGRAD TRESH 2 PRECONV_TZ_EA 0 HESS_THRESH 1.0E-02 DOV_THRESH 0.0E+00 USE MP2-NO GUESS no OPDM FROM GRAD no DO QCCD no DO ED's CCD no SCALE AMPL 1.00 CALC_SSQ no ANALYZE_T2 no DO NUCLEAR GRAD no CANONIZE yes CANONIZE_FREQ 50 CANONIZE_FINAL no TMP_MAXBUFSZ 60 BLCK_TNSR_BUFFSZ 1000 TOT_MEM (MB) 1060 NORBS_PER_BLOCK 16 DO_FNO no FNO_THRESH 0.900 USE_POPTHRESH yes DO_RI no DO_DYNAMIC_CORR yes DO_PARENTHESIS_T yes INCL_CORE_CORR no INCL_VIRT_CORR no PARAMETERS FOR EOM CALCULATIONS: NLOWSPIN 0 0 0 0 0 0 0 0 0 0 0 0 NHIGHSPIN 0 0 0 0 0 0 0 0 0 0 0 0 DO_DYSON 0 DO_CC_PROP 0 PLOT_CC_DENSITIES 0 DO_EXS_PROP 0 DO_TRANS_PROP 0 REF_SYM 1 STATE_TO_OPT 0 DO_SPIN_FLIP no DO PLAIN CIS no DO CIS(D) no DO PLAIN CISD no DO PLAIN CISDT no DO CC(2,3) no IF_RESTR_TRIPLES no DO_CCSD_3 no PRECONV SD 0 EOM2MS 0 DO IP no DO EA no DO_IP_FILTER no DO DIP no DO IP_PROPER no IF_RESTR_AMPL yes PARAMETERS FOR DAVIDSON DIAGONALIZATION PROCEDURE: DMAXVECTORS 60 DMAXITER 30 DCONVERGENCE 6 DTHRESHOLD 1.0E-06 NGUESS_SINGLES 0 PRECONV_SINGLES no NGUESS_DOUBLES 0 PRECONV_DOUBLES no DO_APPR_DIAG yes Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 0.136 AVIRT A1 1 0.239 AVIRT A1 2 0.311 AVIRT A1 3 0.642 AVIRT A1 4 0.742 AVIRT A1 5 1.019 AVIRT A1 6 1.433 AVIRT A1 7 1.596 AVIRT A1 8 2.145 AVIRT A1 9 2.461 AVIRT A1 10 2.597 AVIRT A1 11 3.291 AVIRT A1 12 3.852 AVIRT A1 13 4.202 AVIRT A1 14 4.451 AVIRT A1 15 4.972 AVIRT A1 16 5.881 AVIRT A1 17 6.728 AVIRT A1 18 7.481 AVIRT A1 19 7.712 AVIRT A1 20 7.870 AVIRT A1 21 52.041 AVIRT A1 22 0.838 AVIRT A2 23 2.028 AVIRT A2 24 3.474 AVIRT A2 25 3.993 AVIRT A2 26 4.068 AVIRT A2 27 6.890 AVIRT A2 28 7.515 AVIRT A2 29 0.205 AVIRT B1 30 0.258 AVIRT B1 31 0.618 AVIRT B1 32 0.995 AVIRT B1 33 1.155 AVIRT B1 34 1.554 AVIRT B1 35 2.362 AVIRT B1 36 2.967 AVIRT B1 37 3.476 AVIRT B1 38 3.878 AVIRT B1 39 4.224 AVIRT B1 40 4.555 AVIRT B1 41 4.736 AVIRT B1 42 5.900 AVIRT B1 43 6.915 AVIRT B1 44 8.100 AVIRT B1 45 8.587 AVIRT B1 46 0.246 AVIRT B2 47 0.891 AVIRT B2 48 1.253 AVIRT B2 49 2.025 AVIRT B2 50 3.146 AVIRT B2 51 3.977 AVIRT B2 52 4.031 AVIRT B2 53 5.552 AVIRT B2 54 5.882 AVIRT B2 55 6.756 AVIRT B2 56 7.495 AVIRT B2 MOLECULAR PARAMETERS: ORB SYMM INFO: POINT GROUP=C2v NIRREPS = 4 MOL ORB= 62 IRREPS = A1 A2 B1 B2 ORBSPI = 25 7 18 12 DOCC = 3 0 1 1 SOCC = 0 0 0 0 FDOCC = 0 0 0 0 RDOCC = 0 0 0 0 AAOCC = 3 0 1 1 BAOCC = 3 0 1 1 AAVIRT = 22 7 17 11 BAVIRT = 22 7 17 11 RUOCC = 0 0 0 0 FUOCC = 0 0 0 0 IRREP MULT TABLE: 0 1 2 3 1 0 3 2 2 3 0 1 3 2 1 0 ORBSYM ALPHA= A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 ORBSYM BETA = A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 BASIS ORBS = 62 MOL ORBS = 62 NAUXBASIS = 0 FROZEN OCC = 0 FROZEN VIR = 0 CORR ORBS = 62 CORR SP ORBS = 124 NUM ALP ELEC = 5 NUM BET ELEC = 5 NUM ALP EXPL = 5 NUM BET EXPL = 5 NUM SO OCC = 10 NUM SO VIR = 114 NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0 ORBS PER BLCK = 16 RESTRICTED_REF = 1 BLOCKING PARAMETERS: NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 3 NUM AVIRT BLOCKS= 6 NUM RVIRT BLOCKS= 0 ORBITALS/BLOCK = 3 1 1 3 1 1 11 11 7 9 8 11 11 11 7 9 8 11 BIRREP = A1 B1 B2 A1 B1 B2 A1 A1 A2 B1 B1 B2 A1 A1 A2 B1 B1 B2 Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 4.10 s wall 4.70 s EHF = -76.050983326 EMP2 = -76.338166069 Beginning CC iterations Itr|Var|D|Energy |Delta_E|Delta_t|Comments 1| CC|-| -76.336661867|1.5E-03|7.7E-02| 2| CC|-| -76.342532824|5.9E-03|2.7E-02| 3| CC|-| -76.342734514|2.0E-04|9.3E-03| 4| CC|+| -76.343203446|4.7E-04|4.1E-03| 5| CC|+| -76.343357827|1.5E-04|6.2E-04| 6| CC|+| -76.343356883|9.4E-07|1.9E-04| 7| CC|+| -76.343357097|2.1E-07|4.5E-05| 8| CC|+| -76.343357247|1.5E-07|1.1E-05| 9| CC|+| -76.343357250|2.3E-09|3.9E-06| 10| CC|+| -76.343357248|2.1E-09|1.4E-06| 11| CC|+| -76.343357237|1.0E-08|3.7E-07| 12| CC|+| -76.343357237|5.3E-13|1.0E-07| 13| CC|+| -76.343357237|4.4E-10|2.8E-08| 14| CC|+| -76.343357237|2.4E-10|8.9E-09| Largest T amplitudes Largest singles amplitudes: Value i -> a 0.0190 4( B2 ) B -> 46( B2 ) B 0.0190 4( B2 ) A -> 46( B2 ) A 0.0082 2( A1 ) B -> 1( A1 ) B 0.0082 2( A1 ) A -> 1( A1 ) A 0.0080 3( B1 ) B -> 34( B1 ) B Largest doubles amplitudes: Value i j -> a b -0.0352 3( B1 ) A, 3( B1 ) B -> 31( B1 ) A, 31( B1 ) B -0.0328 4( B2 ) A, 4( B2 ) B -> 48( B2 ) A, 48( B2 ) B -0.0239 3( B1 ) A, 3( B1 ) B -> 29( B1 ) A, 29( B1 ) B -0.0234 4( B2 ) A, 4( B2 ) B -> 46( B2 ) A, 46( B2 ) B -0.0233 3( B1 ) A, 3( B1 ) B -> 3( A1 ) A, 3( A1 ) B EHF = -76.050983326 EMP2 = -76.338166069 Correlation Energy = -0.292373911 CCSD Total Energy = -76.343357237 CCSD or (V)OO-CCD job: CPU 12.03 s wall 12.63 s Doing only closed-shell triples contributions (T) Correction = -0.008391418 CCSD(T) Total Energy = -76.351748655 (2) or (T) job: CPU 1.20 s wall 1.20 s CCMAN JOB: ALL CPU 13.24 s wall 13.84 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.136 0.239 0.311 0.642 0.742 1.019 1.433 1.596 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 10 A1 11 A1 2.145 2.461 2.597 3.291 3.852 4.202 4.451 4.972 12 A1 13 A1 14 A1 15 A1 16 A1 17 A1 18 A1 19 A1 5.881 6.728 7.481 7.712 7.870 52.041 0.838 2.028 20 A1 21 A1 22 A1 23 A1 24 A1 25 A1 1 A2 2 A2 3.474 3.993 4.068 6.890 7.515 0.205 0.258 0.618 3 A2 4 A2 5 A2 6 A2 7 A2 2 B1 3 B1 4 B1 0.995 1.155 1.554 2.362 2.967 3.476 3.878 4.224 5 B1 6 B1 7 B1 8 B1 9 B1 10 B1 11 B1 12 B1 4.555 4.736 5.900 6.915 8.100 8.587 0.246 0.891 13 B1 14 B1 15 B1 16 B1 17 B1 18 B1 2 B2 3 B2 1.253 2.025 3.146 3.977 4.031 5.552 5.882 6.756 4 B2 5 B2 6 B2 7 B2 8 B2 9 B2 10 B2 11 B2 7.495 12 B2 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.136 0.239 0.311 0.642 0.742 1.019 1.433 1.596 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 10 A1 11 A1 2.145 2.461 2.597 3.291 3.852 4.202 4.451 4.972 12 A1 13 A1 14 A1 15 A1 16 A1 17 A1 18 A1 19 A1 5.881 6.728 7.481 7.712 7.870 52.041 0.838 2.028 20 A1 21 A1 22 A1 23 A1 24 A1 25 A1 1 A2 2 A2 3.474 3.993 4.068 6.890 7.515 0.205 0.258 0.618 3 A2 4 A2 5 A2 6 A2 7 A2 2 B1 3 B1 4 B1 0.995 1.155 1.554 2.362 2.967 3.476 3.878 4.224 5 B1 6 B1 7 B1 8 B1 9 B1 10 B1 11 B1 12 B1 4.555 4.736 5.900 6.915 8.100 8.587 0.246 0.891 13 B1 14 B1 15 B1 16 B1 17 B1 18 B1 2 B2 3 B2 1.253 2.025 3.146 3.977 4.031 5.552 5.882 6.756 4 B2 5 B2 6 B2 7 B2 8 B2 9 B2 10 B2 11 B2 7.495 12 B2 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.364056 2 H 0.182028 3 H 0.182028 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.1632 Tot 2.1632 Quadrupole Moments (Debye-Ang) XX -4.3450 XY 0.0000 YY -7.6475 XZ 0.0000 YZ 0.0000 ZZ -6.1224 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.5589 XYZ 0.0000 YYZ -0.3204 XZZ 0.0000 YZZ 0.0000 ZZZ -1.3645 Hexadecapole Moments (Debye-Ang^3) XXXX -6.2898 XXXY 0.0000 XXYY -2.5072 XYYY 0.0000 YYYY -6.6772 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.7927 XYZZ 0.0000 YYZZ -2.4489 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -7.5098 ----------------------------------------------------------------- Archival summary: 1\1\hogwarts.usc.edu\SP\ProcedureUnspecified\BasisUnspecified\O1H2\krylov\26Oct2008\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,1\O\H,1,1\H,1,1,2,100\\HF=-76.0509833\\@ Total job time: 16.09s(wall), 14.88s(cpu) Sun Oct 26 10:23:37 2008 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* User input: 2 of 6 Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Intel X86 Linux Version Q-chem begins on Sun Oct 26 10:23:37 2008 theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule read $end $rem correlation = ccsd(t) basis = 6-311+G(2df,2pd) CC_fno_thresh 9500 95% $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.000000 0.000000 0.128558 2 H -0.766044 0.000000 -0.514230 3 H 0.766044 0.000000 -0.514230 ---------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 8.8122312670 hartrees There are 5 alpha and 5 beta electrons Requested basis set is 6-311+G(2df,2pd) There are 20 shells and 62 basis functions Total memory of 1361MB is distributed as follows: QALLOC including MEM_STATIC uses 1301MB MEM_STATIC is set to 301MB CCMAN JOB total tmp buffer size is 1060MB CC_TMPBUFFSIZE is set to 60MB CC_BLCK_TNSR_BUFFSIZE is set to 1000MB Warning: actual memory use might exceed 1361MB Total QAlloc Memory Limit 1301 MB Mega-Array Size 295 MB MEM_STATIC part 301 MB Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 1.000000 H ( 3) 1.000000 1.532089 A cutoff of 1.0D-14 yielded 210 shell pairs There are 2050 function pairs ( 2556 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 1.82E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.8517756252 5.14E-02 2 -76.0163101989 9.29E-03 3 -76.0405609114 5.79E-03 4 -76.0507923985 5.65E-04 5 -76.0509601681 1.60E-04 6 -76.0509817937 3.38E-05 7 -76.0509832590 6.76E-06 8 -76.0509833249 1.00E-06 9 -76.0509833260 8.97E-08 10 -76.0509833260 9.64E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.65 s ****************************************************** * C C M A N * * * * Anna I. Krylov * * C. David Sherrill * * Steven R. Gwaltney * * Edward F. C. Byrd * * June 2000 * * * * AND * * * * Sergey V. Levchenko * * Lyudmila V. Slipchenko * * Tao Wang * * Ana-Maria C. Cristian * * * * November 2003 * * * * AND * * * * Piotr A. Pieniazek * * C. Melania Oana * * E. Epifanovsky * * * * October 2007 * * * * * ****************************************************** USER PARAMETERS: PRINT 1 CCSD_SCRF no MAXITER 200 E CONVERG 8 T CONVERG 8 Z CONVERG 8 THETAGR CONV 6 THETA CONVERG 5 THETA STEPSZ 1.0E+00 RESET THETA 15 DIIS MODE 0 DIIS12 SWITCH 5 DIIS SIZE 7 DIIS FREQ 1 DIIS MIN OVLP 11 DIIS MAX OVLP 1.0E+00 DIIS START 3 SAVEAMLPL no RESTART no RESTART_NO_SCF no REORTHOGONALIZE_MO no PRECONV FROZEN 0 PRECONV TZ 0 ITERATE OV 0 THETAGRAD TRESH 2 PRECONV_TZ_EA 0 HESS_THRESH 1.0E-02 DOV_THRESH 0.0E+00 USE MP2-NO GUESS no OPDM FROM GRAD no DO QCCD no DO ED's CCD no SCALE AMPL 1.00 CALC_SSQ no ANALYZE_T2 no DO NUCLEAR GRAD no CANONIZE yes CANONIZE_FREQ 50 CANONIZE_FINAL no TMP_MAXBUFSZ 60 BLCK_TNSR_BUFFSZ 1000 TOT_MEM (MB) 1060 NORBS_PER_BLOCK 16 DO_FNO yes FNO_THRESH 0.950 USE_POPTHRESH yes DO_RI no DO_DYNAMIC_CORR yes DO_PARENTHESIS_T yes INCL_CORE_CORR no INCL_VIRT_CORR no PARAMETERS FOR EOM CALCULATIONS: NLOWSPIN 0 0 0 0 0 0 0 0 0 0 0 0 NHIGHSPIN 0 0 0 0 0 0 0 0 0 0 0 0 DO_DYSON 0 DO_CC_PROP 0 PLOT_CC_DENSITIES 0 DO_EXS_PROP 0 DO_TRANS_PROP 0 REF_SYM 1 STATE_TO_OPT 0 DO_SPIN_FLIP no DO PLAIN CIS no DO CIS(D) no DO PLAIN CISD no DO PLAIN CISDT no DO CC(2,3) no IF_RESTR_TRIPLES no DO_CCSD_3 no PRECONV SD 0 EOM2MS 0 DO IP no DO EA no DO_IP_FILTER no DO DIP no DO IP_PROPER no IF_RESTR_AMPL yes PARAMETERS FOR DAVIDSON DIAGONALIZATION PROCEDURE: DMAXVECTORS 60 DMAXITER 30 DCONVERGENCE 6 DTHRESHOLD 1.0E-06 NGUESS_SINGLES 0 PRECONV_SINGLES no NGUESS_DOUBLES 0 PRECONV_DOUBLES no DO_APPR_DIAG yes Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 0.136 AVIRT A1 1 0.239 AVIRT A1 2 0.311 AVIRT A1 3 0.642 AVIRT A1 4 0.742 AVIRT A1 5 1.019 AVIRT A1 6 1.433 AVIRT A1 7 1.596 AVIRT A1 8 2.145 AVIRT A1 9 2.461 AVIRT A1 10 2.597 AVIRT A1 11 3.291 AVIRT A1 12 3.852 AVIRT A1 13 4.202 AVIRT A1 14 4.451 AVIRT A1 15 4.972 AVIRT A1 16 5.881 AVIRT A1 17 6.728 AVIRT A1 18 7.481 AVIRT A1 19 7.712 AVIRT A1 20 7.870 AVIRT A1 21 52.041 AVIRT A1 22 0.838 AVIRT A2 23 2.028 AVIRT A2 24 3.474 AVIRT A2 25 3.993 AVIRT A2 26 4.068 AVIRT A2 27 6.890 AVIRT A2 28 7.515 AVIRT A2 29 0.205 AVIRT B1 30 0.258 AVIRT B1 31 0.618 AVIRT B1 32 0.995 AVIRT B1 33 1.155 AVIRT B1 34 1.554 AVIRT B1 35 2.362 AVIRT B1 36 2.967 AVIRT B1 37 3.476 AVIRT B1 38 3.878 AVIRT B1 39 4.224 AVIRT B1 40 4.555 AVIRT B1 41 4.736 AVIRT B1 42 5.900 AVIRT B1 43 6.915 AVIRT B1 44 8.100 AVIRT B1 45 8.587 AVIRT B1 46 0.246 AVIRT B2 47 0.891 AVIRT B2 48 1.253 AVIRT B2 49 2.025 AVIRT B2 50 3.146 AVIRT B2 51 3.977 AVIRT B2 52 4.031 AVIRT B2 53 5.552 AVIRT B2 54 5.882 AVIRT B2 55 6.756 AVIRT B2 56 7.495 AVIRT B2 SETTING UP FNO CALCULATIONS Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 3.71 s wall 3.89 s Alpha-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.01303 2 0.01109 3 0.00603 4 0.00324 5 0.00320 6 0.00309 7 0.00276 8 0.00275 9 0.00060 10 0.00060 11 0.00050 12 0.00046 13 0.00042 14 0.00041 15 0.00034 16 0.00033 17 0.00032 18 0.00023 19 0.00021 20 0.00020 21 0.00018 22 0.00018 23 0.00017 24 0.00015 25 0.00011 26 0.00011 27 0.00008 28 0.00008 29 0.00007 30 0.00007 31 0.00006 32 0.00006 33 0.00006 34 0.00005 35 0.00004 36 0.00004 37 0.00004 38 0.00003 39 0.00003 40 0.00003 41 0.00003 42 0.00002 43 0.00002 44 0.00002 45 0.00002 46 0.00001 47 0.00001 48 0.00001 49 0.00001 50 0.00001 51 0.00001 52 0.00001 53 0.00000 54 0.00000 55 0.00000 56 0.00000 Beta-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.01303 2 0.01109 3 0.00603 4 0.00324 5 0.00320 6 0.00309 7 0.00276 8 0.00275 9 0.00060 10 0.00060 11 0.00050 12 0.00046 13 0.00042 14 0.00041 15 0.00034 16 0.00033 17 0.00032 18 0.00023 19 0.00021 20 0.00020 21 0.00018 22 0.00018 23 0.00017 24 0.00015 25 0.00011 26 0.00011 27 0.00008 28 0.00008 29 0.00007 30 0.00007 31 0.00006 32 0.00006 33 0.00006 34 0.00005 35 0.00004 36 0.00004 37 0.00004 38 0.00003 39 0.00003 40 0.00003 41 0.00003 42 0.00002 43 0.00002 44 0.00002 45 0.00002 46 0.00001 47 0.00001 48 0.00001 49 0.00001 50 0.00001 51 0.00001 52 0.00001 53 0.00000 54 0.00000 55 0.00000 56 0.00000 Total population of alpha-alpha NO = 0.06563 and beta-beta NO = 0.06563 Alpha-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.02704 2 0.03813 3 0.04416 4 0.04740 5 0.05061 6 0.05369 7 0.05646 8 0.05921 9 0.05981 10 0.06041 11 0.06092 12 0.06138 13 0.06179 14 0.06221 15 0.06254 16 0.06288 17 0.06320 18 0.06343 19 0.06363 20 0.06383 21 0.06401 22 0.06419 23 0.06436 24 0.06451 25 0.06462 26 0.06473 27 0.06481 28 0.06488 29 0.06496 30 0.06502 31 0.06509 32 0.06515 33 0.06520 34 0.06525 35 0.06529 36 0.06533 37 0.06536 38 0.06540 39 0.06543 40 0.06545 41 0.06548 42 0.06550 43 0.06553 44 0.06555 45 0.06556 46 0.06557 47 0.06558 48 0.06559 49 0.06560 50 0.06561 51 0.06561 52 0.06562 53 0.06563 54 0.06563 55 0.06563 56 0.06563 Beta-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.02704 2 0.03813 3 0.04416 4 0.04740 5 0.05061 6 0.05369 7 0.05646 8 0.05921 9 0.05981 10 0.06041 11 0.06092 12 0.06138 13 0.06179 14 0.06221 15 0.06254 16 0.06288 17 0.06320 18 0.06343 19 0.06363 20 0.06383 21 0.06401 22 0.06419 23 0.06436 24 0.06451 25 0.06462 26 0.06473 27 0.06481 28 0.06488 29 0.06496 30 0.06502 31 0.06509 32 0.06515 33 0.06520 34 0.06525 35 0.06529 36 0.06533 37 0.06536 38 0.06540 39 0.06543 40 0.06545 41 0.06548 42 0.06550 43 0.06553 44 0.06555 45 0.06556 46 0.06557 47 0.06558 48 0.06559 49 0.06560 50 0.06561 51 0.06561 52 0.06562 53 0.06563 54 0.06563 55 0.06563 56 0.06563 95.0000 % of the total population of alpha-alpha NO is recovered by 15 NOs (26.32 % of total MO) 95.0000 % of the total population of beta-beta NO is recovered by 15 NOs (26.32 % of total MO) WARNING: writing integers instead of virtual orbitals energies Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 2 B1 4 A1 2 B2 5 A1 6 A1 3 B1 1 A2 3 B2 8.000 9.000 10.000 11.000 12.000 13.000 14.000 15.000 7 A1 4 B1 8 A1 9 A1 5 B1 2 A2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 2 B1 4 A1 2 B2 5 A1 6 A1 3 B1 1 A2 3 B2 8.000 9.000 10.000 11.000 12.000 13.000 14.000 15.000 7 A1 4 B1 8 A1 9 A1 5 B1 2 A2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 1.000 AVIRT A1 1 3.000 AVIRT A1 2 4.000 AVIRT A1 3 8.000 AVIRT A1 4 10.000 AVIRT A1 5 11.000 AVIRT A1 6 6.000 AVIRT A2 7 13.000 AVIRT A2 8 0.000 AVIRT B1 9 5.000 AVIRT B1 10 9.000 AVIRT B1 11 12.000 AVIRT B1 12 2.000 AVIRT B2 13 7.000 AVIRT B2 14 14.000 AVIRT B2 NA 15.000 FVIRT B2 NA 16.000 FVIRT A1 NA 17.000 FVIRT B1 NA 18.000 FVIRT A1 NA 19.000 FVIRT B2 NA 20.000 FVIRT B1 NA 21.000 FVIRT A2 NA 22.000 FVIRT A1 NA 23.000 FVIRT B2 NA 24.000 FVIRT A1 NA 25.000 FVIRT A1 NA 26.000 FVIRT B1 NA 27.000 FVIRT A1 NA 28.000 FVIRT B1 NA 29.000 FVIRT B1 NA 30.000 FVIRT B2 NA 31.000 FVIRT A2 NA 32.000 FVIRT A1 NA 33.000 FVIRT B2 NA 34.000 FVIRT A1 NA 35.000 FVIRT A1 NA 36.000 FVIRT B1 NA 37.000 FVIRT A1 NA 38.000 FVIRT A2 NA 39.000 FVIRT B2 NA 40.000 FVIRT A2 NA 41.000 FVIRT B1 NA 42.000 FVIRT A1 NA 43.000 FVIRT B2 NA 44.000 FVIRT B1 NA 45.000 FVIRT A1 NA 46.000 FVIRT A1 NA 47.000 FVIRT B1 NA 48.000 FVIRT B2 NA 49.000 FVIRT A2 NA 50.000 FVIRT B1 NA 51.000 FVIRT A1 NA 52.000 FVIRT B1 NA 53.000 FVIRT A1 NA 54.000 FVIRT B1 NA 55.000 FVIRT A1 NA 56.000 FVIRT B1 MOLECULAR PARAMETERS: ORB SYMM INFO: POINT GROUP=C2v NIRREPS = 4 MOL ORB= 62 IRREPS = A1 A2 B1 B2 ORBSPI = 25 7 18 12 DOCC = 3 0 1 1 SOCC = 0 0 0 0 FDOCC = 0 0 0 0 RDOCC = 0 0 0 0 AAOCC = 3 0 1 1 BAOCC = 3 0 1 1 AAVIRT = 6 2 4 3 BAVIRT = 6 2 4 3 RUOCC = 0 0 0 0 FUOCC = 16 5 13 8 IRREP MULT TABLE: 0 1 2 3 1 0 3 2 2 3 0 1 3 2 1 0 ORBSYM ALPHA= A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A2 A2 B1 B1 B1 B1 B2 B2 B2 B2 A1 B1 A1 B2 B1 A2 A1 B2 A1 A1 B1 A1 B1 B1 B2 A2 A1 B2 A1 A1 B1 A1 A2 B2 A2 B1 A1 B2 B1 A1 A1 B1 B2 A2 B1 A1 B1 A1 B1 A1 B1 ORBSYM BETA = A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A2 A2 B1 B1 B1 B1 B2 B2 B2 B2 A1 B1 A1 B2 B1 A2 A1 B2 A1 A1 B1 A1 B1 B1 B2 A2 A1 B2 A1 A1 B1 A1 A2 B2 A2 B1 A1 B2 B1 A1 A1 B1 B2 A2 B1 A1 B1 A1 B1 A1 B1 BASIS ORBS = 62 MOL ORBS = 62 NAUXBASIS = 0 FROZEN OCC = 0 FROZEN VIR = 42 CORR ORBS = 20 CORR SP ORBS = 40 NUM ALP ELEC = 5 NUM BET ELEC = 5 NUM ALP EXPL = 5 NUM BET EXPL = 5 NUM SO OCC = 10 NUM SO VIR = 30 NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0 ORBS PER BLCK = 16 RESTRICTED_REF = 1 BLOCKING PARAMETERS: NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 3 NUM AVIRT BLOCKS= 4 NUM RVIRT BLOCKS= 0 ORBITALS/BLOCK = 3 1 1 3 1 1 6 2 4 3 6 2 4 3 BIRREP = A1 B1 B2 A1 B1 B2 A1 A2 B1 B2 A1 A2 B1 B2 Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 1.32 s wall 1.44 s Non-canonical orbitals are detected... Canonize... Can-ze orbls... Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 1.29 s wall 1.42 s EHF = -76.050983326 EMP2 = -76.297151037 Beginning CC iterations Itr|Var|D|Energy |Delta_E|Delta_t|Comments 1| CC|-| -76.263349766|3.4E-02|1.4E-01| 2| CC|-| -76.288135629|2.5E-02|7.0E-02| 3| CC|-| -76.281571308|6.6E-03|3.1E-02| 4| CC|+| -76.285257982|3.7E-03|1.1E-02| 5| CC|+| -76.285987094|7.3E-04|2.2E-03| 6| CC|+| -76.286085230|9.8E-05|8.8E-04| 7| CC|+| -76.286090209|5.0E-06|1.7E-04| 8| CC|+| -76.286093160|3.0E-06|4.8E-05| 9| CC|+| -76.286092476|6.8E-07|1.5E-05| 10| CC|+| -76.286092487|1.2E-08|6.1E-06| 11| CC|+| -76.286092496|8.7E-09|1.5E-06| 12| CC|+| -76.286092463|3.3E-08|5.1E-07| 13| CC|+| -76.286092491|2.8E-08|1.9E-07| 14| CC|+| -76.286092481|9.8E-09|6.9E-08| 15| CC|+| -76.286092483|1.9E-09|2.4E-08| 16| CC|+| -76.286092483|1.6E-10|8.8E-09| Largest T amplitudes Largest singles amplitudes: Value i -> a 0.0101 4( B2 ) B -> 12( B2 ) B 0.0101 4( B2 ) A -> 12( B2 ) A -0.0091 4( B2 ) B -> 14( B2 ) B -0.0091 4( B2 ) A -> 14( B2 ) A 0.0087 2( A1 ) B -> 5( A1 ) B Largest doubles amplitudes: Value i j -> a b -0.0703 3( B1 ) A, 3( B1 ) B -> 8( B1 ) A, 8( B1 ) B -0.0571 2( A1 ) A, 2( A1 ) B -> 0( A1 ) A, 0( A1 ) B -0.0563 4( B2 ) A, 4( B2 ) B -> 12( B2 ) A, 12( B2 ) B 0.0472 2( A1 ) A, 3( B1 ) B -> 0( A1 ) A, 8( B1 ) B 0.0472 3( B1 ) A, 2( A1 ) B -> 8( B1 ) A, 0( A1 ) B EHF = -76.050983326 EMP2 = -76.297151037 Correlation Energy = -0.235109157 CCSD Total Energy = -76.286092483 CCSD or (V)OO-CCD job: CPU 3.77 s wall 4.02 s Doing only closed-shell triples contributions (T) Correction = -0.004756598 CCSD(T) Total Energy = -76.290849081 (2) or (T) job: CPU 0.23 s wall 0.23 s CCMAN JOB: ALL CPU 7.77 s wall 8.20 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 1.000 3.000 4.000 8.000 10.000 11.000 6.000 13.000 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 1 A2 2 A2 0.000 5.000 9.000 12.000 2.000 7.000 14.000 15.000 2 B1 3 B1 4 B1 5 B1 2 B2 3 B2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 1.000 3.000 4.000 8.000 10.000 11.000 6.000 13.000 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 1 A2 2 A2 0.000 5.000 9.000 12.000 2.000 7.000 14.000 15.000 2 B1 3 B1 4 B1 5 B1 2 B2 3 B2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.364056 2 H 0.182028 3 H 0.182028 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.1632 Tot 2.1632 Quadrupole Moments (Debye-Ang) XX -4.3450 XY 0.0000 YY -7.6475 XZ 0.0000 YZ 0.0000 ZZ -6.1224 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.5589 XYZ 0.0000 YYZ -0.3204 XZZ 0.0000 YZZ 0.0000 ZZZ -1.3645 Hexadecapole Moments (Debye-Ang^3) XXXX -6.2898 XXXY 0.0000 XXYY -2.5072 XYYY 0.0000 YYYY -6.6772 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.7927 XYZZ 0.0000 YYZZ -2.4489 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -7.5098 ----------------------------------------------------------------- Archival summary: 1\1\hogwarts.usc.edu\SP\ProcedureUnspecified\BasisUnspecified\O1H2\krylov\26Oct2008\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,1\O\H,1,1\H,1,1,2,100\\HF=-76.0509833\\@ Total job time: 10.18s(wall), 9.38s(cpu) Sun Oct 26 10:23:47 2008 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* User input: 3 of 6 Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Intel X86 Linux Version Q-chem begins on Sun Oct 26 10:23:48 2008 theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule read $end $rem correlation = ccsd(t) basis = 6-311+G(2df,2pd) CC_fno_thresh 9750 975% $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.000000 0.000000 0.128558 2 H -0.766044 0.000000 -0.514230 3 H 0.766044 0.000000 -0.514230 ---------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 8.8122312670 hartrees There are 5 alpha and 5 beta electrons Requested basis set is 6-311+G(2df,2pd) There are 20 shells and 62 basis functions Total memory of 1361MB is distributed as follows: QALLOC including MEM_STATIC uses 1301MB MEM_STATIC is set to 301MB CCMAN JOB total tmp buffer size is 1060MB CC_TMPBUFFSIZE is set to 60MB CC_BLCK_TNSR_BUFFSIZE is set to 1000MB Warning: actual memory use might exceed 1361MB Total QAlloc Memory Limit 1301 MB Mega-Array Size 295 MB MEM_STATIC part 301 MB Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 1.000000 H ( 3) 1.000000 1.532089 A cutoff of 1.0D-14 yielded 210 shell pairs There are 2050 function pairs ( 2556 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 1.82E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.8517756252 5.14E-02 2 -76.0163101989 9.29E-03 3 -76.0405609114 5.79E-03 4 -76.0507923985 5.65E-04 5 -76.0509601681 1.60E-04 6 -76.0509817937 3.38E-05 7 -76.0509832590 6.76E-06 8 -76.0509833249 1.00E-06 9 -76.0509833260 8.97E-08 10 -76.0509833260 9.64E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.21 s wall 1.61 s ****************************************************** * C C M A N * * * * Anna I. Krylov * * C. David Sherrill * * Steven R. Gwaltney * * Edward F. C. Byrd * * June 2000 * * * * AND * * * * Sergey V. Levchenko * * Lyudmila V. Slipchenko * * Tao Wang * * Ana-Maria C. Cristian * * * * November 2003 * * * * AND * * * * Piotr A. Pieniazek * * C. Melania Oana * * E. Epifanovsky * * * * October 2007 * * * * * ****************************************************** USER PARAMETERS: PRINT 1 CCSD_SCRF no MAXITER 200 E CONVERG 8 T CONVERG 8 Z CONVERG 8 THETAGR CONV 6 THETA CONVERG 5 THETA STEPSZ 1.0E+00 RESET THETA 15 DIIS MODE 0 DIIS12 SWITCH 5 DIIS SIZE 7 DIIS FREQ 1 DIIS MIN OVLP 11 DIIS MAX OVLP 1.0E+00 DIIS START 3 SAVEAMLPL no RESTART no RESTART_NO_SCF no REORTHOGONALIZE_MO no PRECONV FROZEN 0 PRECONV TZ 0 ITERATE OV 0 THETAGRAD TRESH 2 PRECONV_TZ_EA 0 HESS_THRESH 1.0E-02 DOV_THRESH 0.0E+00 USE MP2-NO GUESS no OPDM FROM GRAD no DO QCCD no DO ED's CCD no SCALE AMPL 1.00 CALC_SSQ no ANALYZE_T2 no DO NUCLEAR GRAD no CANONIZE yes CANONIZE_FREQ 50 CANONIZE_FINAL no TMP_MAXBUFSZ 60 BLCK_TNSR_BUFFSZ 1000 TOT_MEM (MB) 1060 NORBS_PER_BLOCK 16 DO_FNO yes FNO_THRESH 0.975 USE_POPTHRESH yes DO_RI no DO_DYNAMIC_CORR yes DO_PARENTHESIS_T yes INCL_CORE_CORR no INCL_VIRT_CORR no PARAMETERS FOR EOM CALCULATIONS: NLOWSPIN 0 0 0 0 0 0 0 0 0 0 0 0 NHIGHSPIN 0 0 0 0 0 0 0 0 0 0 0 0 DO_DYSON 0 DO_CC_PROP 0 PLOT_CC_DENSITIES 0 DO_EXS_PROP 0 DO_TRANS_PROP 0 REF_SYM 1 STATE_TO_OPT 0 DO_SPIN_FLIP no DO PLAIN CIS no DO CIS(D) no DO PLAIN CISD no DO PLAIN CISDT no DO CC(2,3) no IF_RESTR_TRIPLES no DO_CCSD_3 no PRECONV SD 0 EOM2MS 0 DO IP no DO EA no DO_IP_FILTER no DO DIP no DO IP_PROPER no IF_RESTR_AMPL yes PARAMETERS FOR DAVIDSON DIAGONALIZATION PROCEDURE: DMAXVECTORS 60 DMAXITER 30 DCONVERGENCE 6 DTHRESHOLD 1.0E-06 NGUESS_SINGLES 0 PRECONV_SINGLES no NGUESS_DOUBLES 0 PRECONV_DOUBLES no DO_APPR_DIAG yes Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 0.136 AVIRT A1 1 0.239 AVIRT A1 2 0.311 AVIRT A1 3 0.642 AVIRT A1 4 0.742 AVIRT A1 5 1.019 AVIRT A1 6 1.433 AVIRT A1 7 1.596 AVIRT A1 8 2.145 AVIRT A1 9 2.461 AVIRT A1 10 2.597 AVIRT A1 11 3.291 AVIRT A1 12 3.852 AVIRT A1 13 4.202 AVIRT A1 14 4.451 AVIRT A1 15 4.972 AVIRT A1 16 5.881 AVIRT A1 17 6.728 AVIRT A1 18 7.481 AVIRT A1 19 7.712 AVIRT A1 20 7.870 AVIRT A1 21 52.041 AVIRT A1 22 0.838 AVIRT A2 23 2.028 AVIRT A2 24 3.474 AVIRT A2 25 3.993 AVIRT A2 26 4.068 AVIRT A2 27 6.890 AVIRT A2 28 7.515 AVIRT A2 29 0.205 AVIRT B1 30 0.258 AVIRT B1 31 0.618 AVIRT B1 32 0.995 AVIRT B1 33 1.155 AVIRT B1 34 1.554 AVIRT B1 35 2.362 AVIRT B1 36 2.967 AVIRT B1 37 3.476 AVIRT B1 38 3.878 AVIRT B1 39 4.224 AVIRT B1 40 4.555 AVIRT B1 41 4.736 AVIRT B1 42 5.900 AVIRT B1 43 6.915 AVIRT B1 44 8.100 AVIRT B1 45 8.587 AVIRT B1 46 0.246 AVIRT B2 47 0.891 AVIRT B2 48 1.253 AVIRT B2 49 2.025 AVIRT B2 50 3.146 AVIRT B2 51 3.977 AVIRT B2 52 4.031 AVIRT B2 53 5.552 AVIRT B2 54 5.882 AVIRT B2 55 6.756 AVIRT B2 56 7.495 AVIRT B2 SETTING UP FNO CALCULATIONS Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 3.72 s wall 3.89 s Alpha-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.01303 2 0.01109 3 0.00603 4 0.00324 5 0.00320 6 0.00309 7 0.00276 8 0.00275 9 0.00060 10 0.00060 11 0.00050 12 0.00046 13 0.00042 14 0.00041 15 0.00034 16 0.00033 17 0.00032 18 0.00023 19 0.00021 20 0.00020 21 0.00018 22 0.00018 23 0.00017 24 0.00015 25 0.00011 26 0.00011 27 0.00008 28 0.00008 29 0.00007 30 0.00007 31 0.00006 32 0.00006 33 0.00006 34 0.00005 35 0.00004 36 0.00004 37 0.00004 38 0.00003 39 0.00003 40 0.00003 41 0.00003 42 0.00002 43 0.00002 44 0.00002 45 0.00002 46 0.00001 47 0.00001 48 0.00001 49 0.00001 50 0.00001 51 0.00001 52 0.00001 53 0.00000 54 0.00000 55 0.00000 56 0.00000 Beta-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.01303 2 0.01109 3 0.00603 4 0.00324 5 0.00320 6 0.00309 7 0.00276 8 0.00275 9 0.00060 10 0.00060 11 0.00050 12 0.00046 13 0.00042 14 0.00041 15 0.00034 16 0.00033 17 0.00032 18 0.00023 19 0.00021 20 0.00020 21 0.00018 22 0.00018 23 0.00017 24 0.00015 25 0.00011 26 0.00011 27 0.00008 28 0.00008 29 0.00007 30 0.00007 31 0.00006 32 0.00006 33 0.00006 34 0.00005 35 0.00004 36 0.00004 37 0.00004 38 0.00003 39 0.00003 40 0.00003 41 0.00003 42 0.00002 43 0.00002 44 0.00002 45 0.00002 46 0.00001 47 0.00001 48 0.00001 49 0.00001 50 0.00001 51 0.00001 52 0.00001 53 0.00000 54 0.00000 55 0.00000 56 0.00000 Total population of alpha-alpha NO = 0.06563 and beta-beta NO = 0.06563 Alpha-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.02704 2 0.03813 3 0.04416 4 0.04740 5 0.05061 6 0.05369 7 0.05646 8 0.05921 9 0.05981 10 0.06041 11 0.06092 12 0.06138 13 0.06179 14 0.06221 15 0.06254 16 0.06288 17 0.06320 18 0.06343 19 0.06363 20 0.06383 21 0.06401 22 0.06419 23 0.06436 24 0.06451 25 0.06462 26 0.06473 27 0.06481 28 0.06488 29 0.06496 30 0.06502 31 0.06509 32 0.06515 33 0.06520 34 0.06525 35 0.06529 36 0.06533 37 0.06536 38 0.06540 39 0.06543 40 0.06545 41 0.06548 42 0.06550 43 0.06553 44 0.06555 45 0.06556 46 0.06557 47 0.06558 48 0.06559 49 0.06560 50 0.06561 51 0.06561 52 0.06562 53 0.06563 54 0.06563 55 0.06563 56 0.06563 Beta-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.02704 2 0.03813 3 0.04416 4 0.04740 5 0.05061 6 0.05369 7 0.05646 8 0.05921 9 0.05981 10 0.06041 11 0.06092 12 0.06138 13 0.06179 14 0.06221 15 0.06254 16 0.06288 17 0.06320 18 0.06343 19 0.06363 20 0.06383 21 0.06401 22 0.06419 23 0.06436 24 0.06451 25 0.06462 26 0.06473 27 0.06481 28 0.06488 29 0.06496 30 0.06502 31 0.06509 32 0.06515 33 0.06520 34 0.06525 35 0.06529 36 0.06533 37 0.06536 38 0.06540 39 0.06543 40 0.06545 41 0.06548 42 0.06550 43 0.06553 44 0.06555 45 0.06556 46 0.06557 47 0.06558 48 0.06559 49 0.06560 50 0.06561 51 0.06561 52 0.06562 53 0.06563 54 0.06563 55 0.06563 56 0.06563 97.5000 % of the total population of alpha-alpha NO is recovered by 21 NOs (36.84 % of total MO) 97.5000 % of the total population of beta-beta NO is recovered by 21 NOs (36.84 % of total MO) WARNING: writing integers instead of virtual orbitals energies Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 2 B1 4 A1 2 B2 5 A1 6 A1 3 B1 1 A2 3 B2 8.000 9.000 10.000 11.000 12.000 13.000 14.000 15.000 7 A1 4 B1 8 A1 9 A1 5 B1 2 A2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 2 B1 4 A1 2 B2 5 A1 6 A1 3 B1 1 A2 3 B2 8.000 9.000 10.000 11.000 12.000 13.000 14.000 15.000 7 A1 4 B1 8 A1 9 A1 5 B1 2 A2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 1.000 AVIRT A1 1 3.000 AVIRT A1 2 4.000 AVIRT A1 3 8.000 AVIRT A1 4 10.000 AVIRT A1 5 11.000 AVIRT A1 6 16.000 AVIRT A1 7 18.000 AVIRT A1 8 6.000 AVIRT A2 9 13.000 AVIRT A2 10 0.000 AVIRT B1 11 5.000 AVIRT B1 12 9.000 AVIRT B1 13 12.000 AVIRT B1 14 17.000 AVIRT B1 15 20.000 AVIRT B1 16 2.000 AVIRT B2 17 7.000 AVIRT B2 18 14.000 AVIRT B2 19 15.000 AVIRT B2 20 19.000 AVIRT B2 NA 21.000 FVIRT A2 NA 22.000 FVIRT A1 NA 23.000 FVIRT B2 NA 24.000 FVIRT A1 NA 25.000 FVIRT A1 NA 26.000 FVIRT B1 NA 27.000 FVIRT A1 NA 28.000 FVIRT B1 NA 29.000 FVIRT B1 NA 30.000 FVIRT B2 NA 31.000 FVIRT A2 NA 32.000 FVIRT A1 NA 33.000 FVIRT B2 NA 34.000 FVIRT A1 NA 35.000 FVIRT A1 NA 36.000 FVIRT B1 NA 37.000 FVIRT A1 NA 38.000 FVIRT A2 NA 39.000 FVIRT B2 NA 40.000 FVIRT A2 NA 41.000 FVIRT B1 NA 42.000 FVIRT A1 NA 43.000 FVIRT B2 NA 44.000 FVIRT B1 NA 45.000 FVIRT A1 NA 46.000 FVIRT A1 NA 47.000 FVIRT B1 NA 48.000 FVIRT B2 NA 49.000 FVIRT A2 NA 50.000 FVIRT B1 NA 51.000 FVIRT A1 NA 52.000 FVIRT B1 NA 53.000 FVIRT A1 NA 54.000 FVIRT B1 NA 55.000 FVIRT A1 NA 56.000 FVIRT B1 MOLECULAR PARAMETERS: ORB SYMM INFO: POINT GROUP=C2v NIRREPS = 4 MOL ORB= 62 IRREPS = A1 A2 B1 B2 ORBSPI = 25 7 18 12 DOCC = 3 0 1 1 SOCC = 0 0 0 0 FDOCC = 0 0 0 0 RDOCC = 0 0 0 0 AAOCC = 3 0 1 1 BAOCC = 3 0 1 1 AAVIRT = 8 2 6 5 BAVIRT = 8 2 6 5 RUOCC = 0 0 0 0 FUOCC = 14 5 11 6 IRREP MULT TABLE: 0 1 2 3 1 0 3 2 2 3 0 1 3 2 1 0 ORBSYM ALPHA= A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 A2 A1 B2 A1 A1 B1 A1 B1 B1 B2 A2 A1 B2 A1 A1 B1 A1 A2 B2 A2 B1 A1 B2 B1 A1 A1 B1 B2 A2 B1 A1 B1 A1 B1 A1 B1 ORBSYM BETA = A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 A2 A1 B2 A1 A1 B1 A1 B1 B1 B2 A2 A1 B2 A1 A1 B1 A1 A2 B2 A2 B1 A1 B2 B1 A1 A1 B1 B2 A2 B1 A1 B1 A1 B1 A1 B1 BASIS ORBS = 62 MOL ORBS = 62 NAUXBASIS = 0 FROZEN OCC = 0 FROZEN VIR = 36 CORR ORBS = 26 CORR SP ORBS = 52 NUM ALP ELEC = 5 NUM BET ELEC = 5 NUM ALP EXPL = 5 NUM BET EXPL = 5 NUM SO OCC = 10 NUM SO VIR = 42 NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0 ORBS PER BLCK = 16 RESTRICTED_REF = 1 BLOCKING PARAMETERS: NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 3 NUM AVIRT BLOCKS= 4 NUM RVIRT BLOCKS= 0 ORBITALS/BLOCK = 3 1 1 3 1 1 8 2 6 5 8 2 6 5 BIRREP = A1 B1 B2 A1 B1 B2 A1 A2 B1 B2 A1 A2 B1 B2 Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 1.44 s wall 1.65 s Non-canonical orbitals are detected... Canonize... Can-ze orbls... Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 1.46 s wall 1.61 s EHF = -76.050983326 EMP2 = -76.322396511 Beginning CC iterations Itr|Var|D|Energy |Delta_E|Delta_t|Comments 1| CC|-| -76.276089836|4.6E-02|1.6E-01| 2| CC|-| -76.310135295|3.4E-02|8.6E-02| 3| CC|-| -76.299200578|1.1E-02|4.2E-02| 4| CC|+| -76.304909331|5.7E-03|1.1E-02| 5| CC|+| -76.305799760|8.9E-04|2.7E-03| 6| CC|+| -76.305937799|1.4E-04|9.6E-04| 7| CC|+| -76.305939358|1.6E-06|2.1E-04| 8| CC|+| -76.305941988|2.6E-06|8.0E-05| 9| CC|+| -76.305941831|1.6E-07|2.1E-05| 10| CC|+| -76.305941526|3.1E-07|9.1E-06| 11| CC|+| -76.305941637|1.1E-07|3.3E-06| 12| CC|+| -76.305941627|9.8E-09|1.2E-06| 13| CC|+| -76.305941614|1.4E-08|4.6E-07| 14| CC|+| -76.305941625|1.2E-08|2.0E-07| 15| CC|+| -76.305941606|2.0E-08|9.5E-08| 16| CC|+| -76.305941605|1.5E-10|3.5E-08| 17| CC|+| -76.305941604|1.9E-09|1.4E-08| 18| CC|+| -76.305941603|1.8E-10|5.0E-09| Largest T amplitudes Largest singles amplitudes: Value i -> a 0.0093 4( B2 ) B -> 16( B2 ) B 0.0093 4( B2 ) A -> 16( B2 ) A -0.0087 4( B2 ) B -> 18( B2 ) B -0.0087 4( B2 ) A -> 18( B2 ) A 0.0082 2( A1 ) B -> 5( A1 ) B Largest doubles amplitudes: Value i j -> a b -0.0695 3( B1 ) A, 3( B1 ) B -> 10( B1 ) A, 10( B1 ) B -0.0570 2( A1 ) A, 2( A1 ) B -> 0( A1 ) A, 0( A1 ) B -0.0559 4( B2 ) A, 4( B2 ) B -> 16( B2 ) A, 16( B2 ) B 0.0464 2( A1 ) A, 3( B1 ) B -> 0( A1 ) A, 10( B1 ) B 0.0464 3( B1 ) A, 2( A1 ) B -> 10( B1 ) A, 0( A1 ) B EHF = -76.050983326 EMP2 = -76.322396511 Correlation Energy = -0.254958277 CCSD Total Energy = -76.305941603 CCSD or (V)OO-CCD job: CPU 4.38 s wall 4.74 s Doing only closed-shell triples contributions (T) Correction = -0.006220966 CCSD(T) Total Energy = -76.312162569 (2) or (T) job: CPU 0.26 s wall 0.26 s CCMAN JOB: ALL CPU 8.42 s wall 8.95 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 1.000 3.000 4.000 8.000 10.000 11.000 16.000 18.000 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 10 A1 11 A1 6.000 13.000 0.000 5.000 9.000 12.000 17.000 20.000 1 A2 2 A2 2 B1 3 B1 4 B1 5 B1 6 B1 7 B1 2.000 7.000 14.000 15.000 19.000 21.000 22.000 23.000 2 B2 3 B2 4 B2 5 B2 6 B2 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 1.000 3.000 4.000 8.000 10.000 11.000 16.000 18.000 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 10 A1 11 A1 6.000 13.000 0.000 5.000 9.000 12.000 17.000 20.000 1 A2 2 A2 2 B1 3 B1 4 B1 5 B1 6 B1 7 B1 2.000 7.000 14.000 15.000 19.000 21.000 22.000 23.000 2 B2 3 B2 4 B2 5 B2 6 B2 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.364056 2 H 0.182028 3 H 0.182028 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.1632 Tot 2.1632 Quadrupole Moments (Debye-Ang) XX -4.3450 XY 0.0000 YY -7.6475 XZ 0.0000 YZ 0.0000 ZZ -6.1224 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.5589 XYZ 0.0000 YYZ -0.3204 XZZ 0.0000 YZZ 0.0000 ZZZ -1.3645 Hexadecapole Moments (Debye-Ang^3) XXXX -6.2898 XXXY 0.0000 XXYY -2.5072 XYYY 0.0000 YYYY -6.6772 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.7927 XYZZ 0.0000 YYZZ -2.4489 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -7.5098 ----------------------------------------------------------------- Archival summary: 1\1\hogwarts.usc.edu\SP\ProcedureUnspecified\BasisUnspecified\O1H2\krylov\26Oct2008\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,1\O\H,1,1\H,1,1,2,100\\HF=-76.0509833\\@ Total job time: 10.88s(wall), 9.94s(cpu) Sun Oct 26 10:23:58 2008 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* User input: 4 of 6 Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Intel X86 Linux Version Q-chem begins on Sun Oct 26 10:23:59 2008 theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule read $end $rem correlation = ccsd(t) basis = 6-311+G(2df,2pd) CC_fno_thresh 9900 99% $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.000000 0.000000 0.128558 2 H -0.766044 0.000000 -0.514230 3 H 0.766044 0.000000 -0.514230 ---------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 8.8122312670 hartrees There are 5 alpha and 5 beta electrons Requested basis set is 6-311+G(2df,2pd) There are 20 shells and 62 basis functions Total memory of 1361MB is distributed as follows: QALLOC including MEM_STATIC uses 1301MB MEM_STATIC is set to 301MB CCMAN JOB total tmp buffer size is 1060MB CC_TMPBUFFSIZE is set to 60MB CC_BLCK_TNSR_BUFFSIZE is set to 1000MB Warning: actual memory use might exceed 1361MB Total QAlloc Memory Limit 1301 MB Mega-Array Size 295 MB MEM_STATIC part 301 MB Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 1.000000 H ( 3) 1.000000 1.532089 A cutoff of 1.0D-14 yielded 210 shell pairs There are 2050 function pairs ( 2556 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 1.82E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.8517756252 5.14E-02 2 -76.0163101989 9.29E-03 3 -76.0405609114 5.79E-03 4 -76.0507923985 5.65E-04 5 -76.0509601681 1.60E-04 6 -76.0509817937 3.38E-05 7 -76.0509832590 6.76E-06 8 -76.0509833249 1.00E-06 9 -76.0509833260 8.97E-08 10 -76.0509833260 9.64E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.30 s wall 1.62 s ****************************************************** * C C M A N * * * * Anna I. Krylov * * C. David Sherrill * * Steven R. Gwaltney * * Edward F. C. Byrd * * June 2000 * * * * AND * * * * Sergey V. Levchenko * * Lyudmila V. Slipchenko * * Tao Wang * * Ana-Maria C. Cristian * * * * November 2003 * * * * AND * * * * Piotr A. Pieniazek * * C. Melania Oana * * E. Epifanovsky * * * * October 2007 * * * * * ****************************************************** USER PARAMETERS: PRINT 1 CCSD_SCRF no MAXITER 200 E CONVERG 8 T CONVERG 8 Z CONVERG 8 THETAGR CONV 6 THETA CONVERG 5 THETA STEPSZ 1.0E+00 RESET THETA 15 DIIS MODE 0 DIIS12 SWITCH 5 DIIS SIZE 7 DIIS FREQ 1 DIIS MIN OVLP 11 DIIS MAX OVLP 1.0E+00 DIIS START 3 SAVEAMLPL no RESTART no RESTART_NO_SCF no REORTHOGONALIZE_MO no PRECONV FROZEN 0 PRECONV TZ 0 ITERATE OV 0 THETAGRAD TRESH 2 PRECONV_TZ_EA 0 HESS_THRESH 1.0E-02 DOV_THRESH 0.0E+00 USE MP2-NO GUESS no OPDM FROM GRAD no DO QCCD no DO ED's CCD no SCALE AMPL 1.00 CALC_SSQ no ANALYZE_T2 no DO NUCLEAR GRAD no CANONIZE yes CANONIZE_FREQ 50 CANONIZE_FINAL no TMP_MAXBUFSZ 60 BLCK_TNSR_BUFFSZ 1000 TOT_MEM (MB) 1060 NORBS_PER_BLOCK 16 DO_FNO yes FNO_THRESH 0.990 USE_POPTHRESH yes DO_RI no DO_DYNAMIC_CORR yes DO_PARENTHESIS_T yes INCL_CORE_CORR no INCL_VIRT_CORR no PARAMETERS FOR EOM CALCULATIONS: NLOWSPIN 0 0 0 0 0 0 0 0 0 0 0 0 NHIGHSPIN 0 0 0 0 0 0 0 0 0 0 0 0 DO_DYSON 0 DO_CC_PROP 0 PLOT_CC_DENSITIES 0 DO_EXS_PROP 0 DO_TRANS_PROP 0 REF_SYM 1 STATE_TO_OPT 0 DO_SPIN_FLIP no DO PLAIN CIS no DO CIS(D) no DO PLAIN CISD no DO PLAIN CISDT no DO CC(2,3) no IF_RESTR_TRIPLES no DO_CCSD_3 no PRECONV SD 0 EOM2MS 0 DO IP no DO EA no DO_IP_FILTER no DO DIP no DO IP_PROPER no IF_RESTR_AMPL yes PARAMETERS FOR DAVIDSON DIAGONALIZATION PROCEDURE: DMAXVECTORS 60 DMAXITER 30 DCONVERGENCE 6 DTHRESHOLD 1.0E-06 NGUESS_SINGLES 0 PRECONV_SINGLES no NGUESS_DOUBLES 0 PRECONV_DOUBLES no DO_APPR_DIAG yes Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 0.136 AVIRT A1 1 0.239 AVIRT A1 2 0.311 AVIRT A1 3 0.642 AVIRT A1 4 0.742 AVIRT A1 5 1.019 AVIRT A1 6 1.433 AVIRT A1 7 1.596 AVIRT A1 8 2.145 AVIRT A1 9 2.461 AVIRT A1 10 2.597 AVIRT A1 11 3.291 AVIRT A1 12 3.852 AVIRT A1 13 4.202 AVIRT A1 14 4.451 AVIRT A1 15 4.972 AVIRT A1 16 5.881 AVIRT A1 17 6.728 AVIRT A1 18 7.481 AVIRT A1 19 7.712 AVIRT A1 20 7.870 AVIRT A1 21 52.041 AVIRT A1 22 0.838 AVIRT A2 23 2.028 AVIRT A2 24 3.474 AVIRT A2 25 3.993 AVIRT A2 26 4.068 AVIRT A2 27 6.890 AVIRT A2 28 7.515 AVIRT A2 29 0.205 AVIRT B1 30 0.258 AVIRT B1 31 0.618 AVIRT B1 32 0.995 AVIRT B1 33 1.155 AVIRT B1 34 1.554 AVIRT B1 35 2.362 AVIRT B1 36 2.967 AVIRT B1 37 3.476 AVIRT B1 38 3.878 AVIRT B1 39 4.224 AVIRT B1 40 4.555 AVIRT B1 41 4.736 AVIRT B1 42 5.900 AVIRT B1 43 6.915 AVIRT B1 44 8.100 AVIRT B1 45 8.587 AVIRT B1 46 0.246 AVIRT B2 47 0.891 AVIRT B2 48 1.253 AVIRT B2 49 2.025 AVIRT B2 50 3.146 AVIRT B2 51 3.977 AVIRT B2 52 4.031 AVIRT B2 53 5.552 AVIRT B2 54 5.882 AVIRT B2 55 6.756 AVIRT B2 56 7.495 AVIRT B2 SETTING UP FNO CALCULATIONS Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 3.71 s wall 3.89 s Alpha-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.01303 2 0.01109 3 0.00603 4 0.00324 5 0.00320 6 0.00309 7 0.00276 8 0.00275 9 0.00060 10 0.00060 11 0.00050 12 0.00046 13 0.00042 14 0.00041 15 0.00034 16 0.00033 17 0.00032 18 0.00023 19 0.00021 20 0.00020 21 0.00018 22 0.00018 23 0.00017 24 0.00015 25 0.00011 26 0.00011 27 0.00008 28 0.00008 29 0.00007 30 0.00007 31 0.00006 32 0.00006 33 0.00006 34 0.00005 35 0.00004 36 0.00004 37 0.00004 38 0.00003 39 0.00003 40 0.00003 41 0.00003 42 0.00002 43 0.00002 44 0.00002 45 0.00002 46 0.00001 47 0.00001 48 0.00001 49 0.00001 50 0.00001 51 0.00001 52 0.00001 53 0.00000 54 0.00000 55 0.00000 56 0.00000 Beta-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.01303 2 0.01109 3 0.00603 4 0.00324 5 0.00320 6 0.00309 7 0.00276 8 0.00275 9 0.00060 10 0.00060 11 0.00050 12 0.00046 13 0.00042 14 0.00041 15 0.00034 16 0.00033 17 0.00032 18 0.00023 19 0.00021 20 0.00020 21 0.00018 22 0.00018 23 0.00017 24 0.00015 25 0.00011 26 0.00011 27 0.00008 28 0.00008 29 0.00007 30 0.00007 31 0.00006 32 0.00006 33 0.00006 34 0.00005 35 0.00004 36 0.00004 37 0.00004 38 0.00003 39 0.00003 40 0.00003 41 0.00003 42 0.00002 43 0.00002 44 0.00002 45 0.00002 46 0.00001 47 0.00001 48 0.00001 49 0.00001 50 0.00001 51 0.00001 52 0.00001 53 0.00000 54 0.00000 55 0.00000 56 0.00000 Total population of alpha-alpha NO = 0.06563 and beta-beta NO = 0.06563 Alpha-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.02704 2 0.03813 3 0.04416 4 0.04740 5 0.05061 6 0.05369 7 0.05646 8 0.05921 9 0.05981 10 0.06041 11 0.06092 12 0.06138 13 0.06179 14 0.06221 15 0.06254 16 0.06288 17 0.06320 18 0.06343 19 0.06363 20 0.06383 21 0.06401 22 0.06419 23 0.06436 24 0.06451 25 0.06462 26 0.06473 27 0.06481 28 0.06488 29 0.06496 30 0.06502 31 0.06509 32 0.06515 33 0.06520 34 0.06525 35 0.06529 36 0.06533 37 0.06536 38 0.06540 39 0.06543 40 0.06545 41 0.06548 42 0.06550 43 0.06553 44 0.06555 45 0.06556 46 0.06557 47 0.06558 48 0.06559 49 0.06560 50 0.06561 51 0.06561 52 0.06562 53 0.06563 54 0.06563 55 0.06563 56 0.06563 Beta-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.02704 2 0.03813 3 0.04416 4 0.04740 5 0.05061 6 0.05369 7 0.05646 8 0.05921 9 0.05981 10 0.06041 11 0.06092 12 0.06138 13 0.06179 14 0.06221 15 0.06254 16 0.06288 17 0.06320 18 0.06343 19 0.06363 20 0.06383 21 0.06401 22 0.06419 23 0.06436 24 0.06451 25 0.06462 26 0.06473 27 0.06481 28 0.06488 29 0.06496 30 0.06502 31 0.06509 32 0.06515 33 0.06520 34 0.06525 35 0.06529 36 0.06533 37 0.06536 38 0.06540 39 0.06543 40 0.06545 41 0.06548 42 0.06550 43 0.06553 44 0.06555 45 0.06556 46 0.06557 47 0.06558 48 0.06559 49 0.06560 50 0.06561 51 0.06561 52 0.06562 53 0.06563 54 0.06563 55 0.06563 56 0.06563 99.0000 % of the total population of alpha-alpha NO is recovered by 30 NOs (52.63 % of total MO) 99.0000 % of the total population of beta-beta NO is recovered by 30 NOs (52.63 % of total MO) WARNING: writing integers instead of virtual orbitals energies Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 2 B1 4 A1 2 B2 5 A1 6 A1 3 B1 1 A2 3 B2 8.000 9.000 10.000 11.000 12.000 13.000 14.000 15.000 7 A1 4 B1 8 A1 9 A1 5 B1 2 A2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 2 B1 4 A1 2 B2 5 A1 6 A1 3 B1 1 A2 3 B2 8.000 9.000 10.000 11.000 12.000 13.000 14.000 15.000 7 A1 4 B1 8 A1 9 A1 5 B1 2 A2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 1.000 AVIRT A1 1 3.000 AVIRT A1 2 4.000 AVIRT A1 3 8.000 AVIRT A1 4 10.000 AVIRT A1 5 11.000 AVIRT A1 6 16.000 AVIRT A1 7 18.000 AVIRT A1 8 22.000 AVIRT A1 9 24.000 AVIRT A1 10 25.000 AVIRT A1 11 27.000 AVIRT A1 12 6.000 AVIRT A2 13 13.000 AVIRT A2 14 21.000 AVIRT A2 15 0.000 AVIRT B1 16 5.000 AVIRT B1 17 9.000 AVIRT B1 18 12.000 AVIRT B1 19 17.000 AVIRT B1 20 20.000 AVIRT B1 21 26.000 AVIRT B1 22 28.000 AVIRT B1 23 29.000 AVIRT B1 24 2.000 AVIRT B2 25 7.000 AVIRT B2 26 14.000 AVIRT B2 27 15.000 AVIRT B2 28 19.000 AVIRT B2 29 23.000 AVIRT B2 NA 30.000 FVIRT B2 NA 31.000 FVIRT A2 NA 32.000 FVIRT A1 NA 33.000 FVIRT B2 NA 34.000 FVIRT A1 NA 35.000 FVIRT A1 NA 36.000 FVIRT B1 NA 37.000 FVIRT A1 NA 38.000 FVIRT A2 NA 39.000 FVIRT B2 NA 40.000 FVIRT A2 NA 41.000 FVIRT B1 NA 42.000 FVIRT A1 NA 43.000 FVIRT B2 NA 44.000 FVIRT B1 NA 45.000 FVIRT A1 NA 46.000 FVIRT A1 NA 47.000 FVIRT B1 NA 48.000 FVIRT B2 NA 49.000 FVIRT A2 NA 50.000 FVIRT B1 NA 51.000 FVIRT A1 NA 52.000 FVIRT B1 NA 53.000 FVIRT A1 NA 54.000 FVIRT B1 NA 55.000 FVIRT A1 NA 56.000 FVIRT B1 MOLECULAR PARAMETERS: ORB SYMM INFO: POINT GROUP=C2v NIRREPS = 4 MOL ORB= 62 IRREPS = A1 A2 B1 B2 ORBSPI = 25 7 18 12 DOCC = 3 0 1 1 SOCC = 0 0 0 0 FDOCC = 0 0 0 0 RDOCC = 0 0 0 0 AAOCC = 3 0 1 1 BAOCC = 3 0 1 1 AAVIRT = 12 3 9 6 BAVIRT = 12 3 9 6 RUOCC = 0 0 0 0 FUOCC = 10 4 8 5 IRREP MULT TABLE: 0 1 2 3 1 0 3 2 2 3 0 1 3 2 1 0 ORBSYM ALPHA= A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 A2 A1 B2 A1 A1 B1 A1 A2 B2 A2 B1 A1 B2 B1 A1 A1 B1 B2 A2 B1 A1 B1 A1 B1 A1 B1 ORBSYM BETA = A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 A2 A1 B2 A1 A1 B1 A1 A2 B2 A2 B1 A1 B2 B1 A1 A1 B1 B2 A2 B1 A1 B1 A1 B1 A1 B1 BASIS ORBS = 62 MOL ORBS = 62 NAUXBASIS = 0 FROZEN OCC = 0 FROZEN VIR = 27 CORR ORBS = 35 CORR SP ORBS = 70 NUM ALP ELEC = 5 NUM BET ELEC = 5 NUM ALP EXPL = 5 NUM BET EXPL = 5 NUM SO OCC = 10 NUM SO VIR = 60 NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0 ORBS PER BLCK = 16 RESTRICTED_REF = 1 BLOCKING PARAMETERS: NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 3 NUM AVIRT BLOCKS= 4 NUM RVIRT BLOCKS= 0 ORBITALS/BLOCK = 3 1 1 3 1 1 12 3 9 6 12 3 9 6 BIRREP = A1 B1 B2 A1 B1 B2 A1 A2 B1 B2 A1 A2 B1 B2 Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 1.77 s wall 1.95 s Non-canonical orbitals are detected... Canonize... Can-ze orbls... Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 1.74 s wall 1.94 s EHF = -76.050983326 EMP2 = -76.355745063 Beginning CC iterations Itr|Var|D|Energy |Delta_E|Delta_t|Comments 1| CC|-| -76.291559630|6.4E-02|1.8E-01| 2| CC|-| -76.342005243|5.0E-02|1.2E-01| 3| CC|-| -76.317676262|2.4E-02|7.6E-02| 4| CC|+| -76.329862517|1.2E-02|1.4E-02| 5| CC|+| -76.330528981|6.7E-04|7.3E-03| 6| CC|+| -76.331130949|6.0E-04|2.4E-03| 7| CC|+| -76.331212424|8.1E-05|1.4E-03| 8| CC|+| -76.331261186|4.9E-05|7.2E-04| 9| CC|+| -76.331288452|2.7E-05|4.3E-04| 10| CC|+| -76.331292104|3.7E-06|2.7E-04| 11| CC|+| -76.331304221|1.2E-05|1.1E-04| 12| CC|+| -76.331301493|2.7E-06|7.1E-05| 13| CC|+| -76.331307045|5.6E-06|4.7E-05| 14| CC|+| -76.331304114|2.9E-06|2.8E-05| 15| CC|+| -76.331305534|1.4E-06|1.7E-05| 16| CC|+| -76.331305371|1.6E-07|9.9E-06| 17| CC|+| -76.331304970|4.0E-07|5.2E-06| 18| CC|+| -76.331305025|5.5E-08|3.3E-06| 19| CC|+| -76.331304987|3.8E-08|2.0E-06| 20| CC|+| -76.331305014|2.7E-08|1.2E-06| 21| CC|+| -76.331304994|2.0E-08|7.4E-07| 22| CC|+| -76.331305060|6.6E-08|4.9E-07| 23| CC|+| -76.331305040|2.0E-08|3.3E-07| 24| CC|+| -76.331305058|1.8E-08|2.1E-07| 25| CC|+| -76.331305067|9.2E-09|1.2E-07| 26| CC|+| -76.331305066|1.5E-09|8.0E-08| 27| CC|+| -76.331305068|2.1E-09|5.0E-08| 28| CC|+| -76.331305068|7.0E-11|3.0E-08| 29| CC|+| -76.331305068|3.1E-10|2.2E-08| 30| CC|+| -76.331305067|1.1E-09|1.4E-08| 31| CC|+| -76.331305068|9.4E-10|9.4E-09| Largest T amplitudes Largest singles amplitudes: Value i -> a 0.0087 2( A1 ) B -> 5( A1 ) B 0.0087 2( A1 ) A -> 5( A1 ) A 0.0084 4( B2 ) B -> 24( B2 ) B 0.0084 4( B2 ) A -> 24( B2 ) A -0.0082 4( B2 ) B -> 26( B2 ) B Largest doubles amplitudes: Value i j -> a b -0.0690 3( B1 ) A, 3( B1 ) B -> 15( B1 ) A, 15( B1 ) B -0.0567 2( A1 ) A, 2( A1 ) B -> 0( A1 ) A, 0( A1 ) B -0.0555 4( B2 ) A, 4( B2 ) B -> 24( B2 ) A, 24( B2 ) B 0.0457 2( A1 ) A, 3( B1 ) B -> 0( A1 ) A, 15( B1 ) B 0.0457 3( B1 ) A, 2( A1 ) B -> 15( B1 ) A, 0( A1 ) B EHF = -76.050983326 EMP2 = -76.355745063 Correlation Energy = -0.280321742 CCSD Total Energy = -76.331305068 CCSD or (V)OO-CCD job: CPU 7.08 s wall 7.46 s Doing only closed-shell triples contributions (T) Correction = -0.007472246 CCSD(T) Total Energy = -76.338777314 (2) or (T) job: CPU 0.34 s wall 0.35 s CCMAN JOB: ALL CPU 11.19 s wall 11.76 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 1.000 3.000 4.000 8.000 10.000 11.000 16.000 18.000 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 10 A1 11 A1 22.000 24.000 25.000 27.000 6.000 13.000 21.000 0.000 12 A1 13 A1 14 A1 15 A1 1 A2 2 A2 3 A2 2 B1 5.000 9.000 12.000 17.000 20.000 26.000 28.000 29.000 3 B1 4 B1 5 B1 6 B1 7 B1 8 B1 9 B1 10 B1 2.000 7.000 14.000 15.000 19.000 23.000 30.000 31.000 2 B2 3 B2 4 B2 5 B2 6 B2 7 B2 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 1.000 3.000 4.000 8.000 10.000 11.000 16.000 18.000 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 10 A1 11 A1 22.000 24.000 25.000 27.000 6.000 13.000 21.000 0.000 12 A1 13 A1 14 A1 15 A1 1 A2 2 A2 3 A2 2 B1 5.000 9.000 12.000 17.000 20.000 26.000 28.000 29.000 3 B1 4 B1 5 B1 6 B1 7 B1 8 B1 9 B1 10 B1 2.000 7.000 14.000 15.000 19.000 23.000 30.000 31.000 2 B2 3 B2 4 B2 5 B2 6 B2 7 B2 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.364056 2 H 0.182028 3 H 0.182028 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.1632 Tot 2.1632 Quadrupole Moments (Debye-Ang) XX -4.3450 XY 0.0000 YY -7.6475 XZ 0.0000 YZ 0.0000 ZZ -6.1224 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.5589 XYZ 0.0000 YYZ -0.3204 XZZ 0.0000 YZZ 0.0000 ZZZ -1.3645 Hexadecapole Moments (Debye-Ang^3) XXXX -6.2898 XXXY 0.0000 XXYY -2.5072 XYYY 0.0000 YYYY -6.6772 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.7927 XYZZ 0.0000 YYZZ -2.4489 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -7.5098 ----------------------------------------------------------------- Archival summary: 1\1\hogwarts.usc.edu\SP\ProcedureUnspecified\BasisUnspecified\O1H2\krylov\26Oct2008\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,1\O\H,1,1\H,1,1,2,100\\HF=-76.0509833\\@ Total job time: 13.70s(wall), 12.80s(cpu) Sun Oct 26 10:24:12 2008 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* User input: 5 of 6 Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Intel X86 Linux Version Q-chem begins on Sun Oct 26 10:24:12 2008 theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule read $end $rem correlation = ccsd(t) basis = 6-311+G(2df,2pd) CC_fno_thresh 9990 99.9% $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.000000 0.000000 0.128558 2 H -0.766044 0.000000 -0.514230 3 H 0.766044 0.000000 -0.514230 ---------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 8.8122312670 hartrees There are 5 alpha and 5 beta electrons Requested basis set is 6-311+G(2df,2pd) There are 20 shells and 62 basis functions Total memory of 1361MB is distributed as follows: QALLOC including MEM_STATIC uses 1301MB MEM_STATIC is set to 301MB CCMAN JOB total tmp buffer size is 1060MB CC_TMPBUFFSIZE is set to 60MB CC_BLCK_TNSR_BUFFSIZE is set to 1000MB Warning: actual memory use might exceed 1361MB Total QAlloc Memory Limit 1301 MB Mega-Array Size 295 MB MEM_STATIC part 301 MB Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 1.000000 H ( 3) 1.000000 1.532089 A cutoff of 1.0D-14 yielded 210 shell pairs There are 2050 function pairs ( 2556 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 1.82E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.8517756252 5.14E-02 2 -76.0163101989 9.29E-03 3 -76.0405609114 5.79E-03 4 -76.0507923985 5.65E-04 5 -76.0509601681 1.60E-04 6 -76.0509817937 3.38E-05 7 -76.0509832590 6.76E-06 8 -76.0509833249 1.00E-06 9 -76.0509833260 8.97E-08 10 -76.0509833260 9.64E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.35 s wall 1.62 s ****************************************************** * C C M A N * * * * Anna I. Krylov * * C. David Sherrill * * Steven R. Gwaltney * * Edward F. C. Byrd * * June 2000 * * * * AND * * * * Sergey V. Levchenko * * Lyudmila V. Slipchenko * * Tao Wang * * Ana-Maria C. Cristian * * * * November 2003 * * * * AND * * * * Piotr A. Pieniazek * * C. Melania Oana * * E. Epifanovsky * * * * October 2007 * * * * * ****************************************************** USER PARAMETERS: PRINT 1 CCSD_SCRF no MAXITER 200 E CONVERG 8 T CONVERG 8 Z CONVERG 8 THETAGR CONV 6 THETA CONVERG 5 THETA STEPSZ 1.0E+00 RESET THETA 15 DIIS MODE 0 DIIS12 SWITCH 5 DIIS SIZE 7 DIIS FREQ 1 DIIS MIN OVLP 11 DIIS MAX OVLP 1.0E+00 DIIS START 3 SAVEAMLPL no RESTART no RESTART_NO_SCF no REORTHOGONALIZE_MO no PRECONV FROZEN 0 PRECONV TZ 0 ITERATE OV 0 THETAGRAD TRESH 2 PRECONV_TZ_EA 0 HESS_THRESH 1.0E-02 DOV_THRESH 0.0E+00 USE MP2-NO GUESS no OPDM FROM GRAD no DO QCCD no DO ED's CCD no SCALE AMPL 1.00 CALC_SSQ no ANALYZE_T2 no DO NUCLEAR GRAD no CANONIZE yes CANONIZE_FREQ 50 CANONIZE_FINAL no TMP_MAXBUFSZ 60 BLCK_TNSR_BUFFSZ 1000 TOT_MEM (MB) 1060 NORBS_PER_BLOCK 16 DO_FNO yes FNO_THRESH 0.999 USE_POPTHRESH yes DO_RI no DO_DYNAMIC_CORR yes DO_PARENTHESIS_T yes INCL_CORE_CORR no INCL_VIRT_CORR no PARAMETERS FOR EOM CALCULATIONS: NLOWSPIN 0 0 0 0 0 0 0 0 0 0 0 0 NHIGHSPIN 0 0 0 0 0 0 0 0 0 0 0 0 DO_DYSON 0 DO_CC_PROP 0 PLOT_CC_DENSITIES 0 DO_EXS_PROP 0 DO_TRANS_PROP 0 REF_SYM 1 STATE_TO_OPT 0 DO_SPIN_FLIP no DO PLAIN CIS no DO CIS(D) no DO PLAIN CISD no DO PLAIN CISDT no DO CC(2,3) no IF_RESTR_TRIPLES no DO_CCSD_3 no PRECONV SD 0 EOM2MS 0 DO IP no DO EA no DO_IP_FILTER no DO DIP no DO IP_PROPER no IF_RESTR_AMPL yes PARAMETERS FOR DAVIDSON DIAGONALIZATION PROCEDURE: DMAXVECTORS 60 DMAXITER 30 DCONVERGENCE 6 DTHRESHOLD 1.0E-06 NGUESS_SINGLES 0 PRECONV_SINGLES no NGUESS_DOUBLES 0 PRECONV_DOUBLES no DO_APPR_DIAG yes Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 0.136 AVIRT A1 1 0.239 AVIRT A1 2 0.311 AVIRT A1 3 0.642 AVIRT A1 4 0.742 AVIRT A1 5 1.019 AVIRT A1 6 1.433 AVIRT A1 7 1.596 AVIRT A1 8 2.145 AVIRT A1 9 2.461 AVIRT A1 10 2.597 AVIRT A1 11 3.291 AVIRT A1 12 3.852 AVIRT A1 13 4.202 AVIRT A1 14 4.451 AVIRT A1 15 4.972 AVIRT A1 16 5.881 AVIRT A1 17 6.728 AVIRT A1 18 7.481 AVIRT A1 19 7.712 AVIRT A1 20 7.870 AVIRT A1 21 52.041 AVIRT A1 22 0.838 AVIRT A2 23 2.028 AVIRT A2 24 3.474 AVIRT A2 25 3.993 AVIRT A2 26 4.068 AVIRT A2 27 6.890 AVIRT A2 28 7.515 AVIRT A2 29 0.205 AVIRT B1 30 0.258 AVIRT B1 31 0.618 AVIRT B1 32 0.995 AVIRT B1 33 1.155 AVIRT B1 34 1.554 AVIRT B1 35 2.362 AVIRT B1 36 2.967 AVIRT B1 37 3.476 AVIRT B1 38 3.878 AVIRT B1 39 4.224 AVIRT B1 40 4.555 AVIRT B1 41 4.736 AVIRT B1 42 5.900 AVIRT B1 43 6.915 AVIRT B1 44 8.100 AVIRT B1 45 8.587 AVIRT B1 46 0.246 AVIRT B2 47 0.891 AVIRT B2 48 1.253 AVIRT B2 49 2.025 AVIRT B2 50 3.146 AVIRT B2 51 3.977 AVIRT B2 52 4.031 AVIRT B2 53 5.552 AVIRT B2 54 5.882 AVIRT B2 55 6.756 AVIRT B2 56 7.495 AVIRT B2 SETTING UP FNO CALCULATIONS Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 3.70 s wall 3.87 s Alpha-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.01303 2 0.01109 3 0.00603 4 0.00324 5 0.00320 6 0.00309 7 0.00276 8 0.00275 9 0.00060 10 0.00060 11 0.00050 12 0.00046 13 0.00042 14 0.00041 15 0.00034 16 0.00033 17 0.00032 18 0.00023 19 0.00021 20 0.00020 21 0.00018 22 0.00018 23 0.00017 24 0.00015 25 0.00011 26 0.00011 27 0.00008 28 0.00008 29 0.00007 30 0.00007 31 0.00006 32 0.00006 33 0.00006 34 0.00005 35 0.00004 36 0.00004 37 0.00004 38 0.00003 39 0.00003 40 0.00003 41 0.00003 42 0.00002 43 0.00002 44 0.00002 45 0.00002 46 0.00001 47 0.00001 48 0.00001 49 0.00001 50 0.00001 51 0.00001 52 0.00001 53 0.00000 54 0.00000 55 0.00000 56 0.00000 Beta-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.01303 2 0.01109 3 0.00603 4 0.00324 5 0.00320 6 0.00309 7 0.00276 8 0.00275 9 0.00060 10 0.00060 11 0.00050 12 0.00046 13 0.00042 14 0.00041 15 0.00034 16 0.00033 17 0.00032 18 0.00023 19 0.00021 20 0.00020 21 0.00018 22 0.00018 23 0.00017 24 0.00015 25 0.00011 26 0.00011 27 0.00008 28 0.00008 29 0.00007 30 0.00007 31 0.00006 32 0.00006 33 0.00006 34 0.00005 35 0.00004 36 0.00004 37 0.00004 38 0.00003 39 0.00003 40 0.00003 41 0.00003 42 0.00002 43 0.00002 44 0.00002 45 0.00002 46 0.00001 47 0.00001 48 0.00001 49 0.00001 50 0.00001 51 0.00001 52 0.00001 53 0.00000 54 0.00000 55 0.00000 56 0.00000 Total population of alpha-alpha NO = 0.06563 and beta-beta NO = 0.06563 Alpha-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.02704 2 0.03813 3 0.04416 4 0.04740 5 0.05061 6 0.05369 7 0.05646 8 0.05921 9 0.05981 10 0.06041 11 0.06092 12 0.06138 13 0.06179 14 0.06221 15 0.06254 16 0.06288 17 0.06320 18 0.06343 19 0.06363 20 0.06383 21 0.06401 22 0.06419 23 0.06436 24 0.06451 25 0.06462 26 0.06473 27 0.06481 28 0.06488 29 0.06496 30 0.06502 31 0.06509 32 0.06515 33 0.06520 34 0.06525 35 0.06529 36 0.06533 37 0.06536 38 0.06540 39 0.06543 40 0.06545 41 0.06548 42 0.06550 43 0.06553 44 0.06555 45 0.06556 46 0.06557 47 0.06558 48 0.06559 49 0.06560 50 0.06561 51 0.06561 52 0.06562 53 0.06563 54 0.06563 55 0.06563 56 0.06563 Beta-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.02704 2 0.03813 3 0.04416 4 0.04740 5 0.05061 6 0.05369 7 0.05646 8 0.05921 9 0.05981 10 0.06041 11 0.06092 12 0.06138 13 0.06179 14 0.06221 15 0.06254 16 0.06288 17 0.06320 18 0.06343 19 0.06363 20 0.06383 21 0.06401 22 0.06419 23 0.06436 24 0.06451 25 0.06462 26 0.06473 27 0.06481 28 0.06488 29 0.06496 30 0.06502 31 0.06509 32 0.06515 33 0.06520 34 0.06525 35 0.06529 36 0.06533 37 0.06536 38 0.06540 39 0.06543 40 0.06545 41 0.06548 42 0.06550 43 0.06553 44 0.06555 45 0.06556 46 0.06557 47 0.06558 48 0.06559 49 0.06560 50 0.06561 51 0.06561 52 0.06562 53 0.06563 54 0.06563 55 0.06563 56 0.06563 99.9000 % of the total population of alpha-alpha NO is recovered by 46 NOs (80.70 % of total MO) 99.9000 % of the total population of beta-beta NO is recovered by 46 NOs (80.70 % of total MO) WARNING: writing integers instead of virtual orbitals energies Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 2 B1 4 A1 2 B2 5 A1 6 A1 3 B1 1 A2 3 B2 8.000 9.000 10.000 11.000 12.000 13.000 14.000 15.000 7 A1 4 B1 8 A1 9 A1 5 B1 2 A2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 2 B1 4 A1 2 B2 5 A1 6 A1 3 B1 1 A2 3 B2 8.000 9.000 10.000 11.000 12.000 13.000 14.000 15.000 7 A1 4 B1 8 A1 9 A1 5 B1 2 A2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 1.000 AVIRT A1 1 3.000 AVIRT A1 2 4.000 AVIRT A1 3 8.000 AVIRT A1 4 10.000 AVIRT A1 5 11.000 AVIRT A1 6 16.000 AVIRT A1 7 18.000 AVIRT A1 8 22.000 AVIRT A1 9 24.000 AVIRT A1 10 25.000 AVIRT A1 11 27.000 AVIRT A1 12 32.000 AVIRT A1 13 34.000 AVIRT A1 14 35.000 AVIRT A1 15 37.000 AVIRT A1 16 42.000 AVIRT A1 17 45.000 AVIRT A1 18 6.000 AVIRT A2 19 13.000 AVIRT A2 20 21.000 AVIRT A2 21 31.000 AVIRT A2 22 38.000 AVIRT A2 23 40.000 AVIRT A2 24 0.000 AVIRT B1 25 5.000 AVIRT B1 26 9.000 AVIRT B1 27 12.000 AVIRT B1 28 17.000 AVIRT B1 29 20.000 AVIRT B1 30 26.000 AVIRT B1 31 28.000 AVIRT B1 32 29.000 AVIRT B1 33 36.000 AVIRT B1 34 41.000 AVIRT B1 35 44.000 AVIRT B1 36 2.000 AVIRT B2 37 7.000 AVIRT B2 38 14.000 AVIRT B2 39 15.000 AVIRT B2 40 19.000 AVIRT B2 41 23.000 AVIRT B2 42 30.000 AVIRT B2 43 33.000 AVIRT B2 44 39.000 AVIRT B2 45 43.000 AVIRT B2 NA 46.000 FVIRT A1 NA 47.000 FVIRT B1 NA 48.000 FVIRT B2 NA 49.000 FVIRT A2 NA 50.000 FVIRT B1 NA 51.000 FVIRT A1 NA 52.000 FVIRT B1 NA 53.000 FVIRT A1 NA 54.000 FVIRT B1 NA 55.000 FVIRT A1 NA 56.000 FVIRT B1 MOLECULAR PARAMETERS: ORB SYMM INFO: POINT GROUP=C2v NIRREPS = 4 MOL ORB= 62 IRREPS = A1 A2 B1 B2 ORBSPI = 25 7 18 12 DOCC = 3 0 1 1 SOCC = 0 0 0 0 FDOCC = 0 0 0 0 RDOCC = 0 0 0 0 AAOCC = 3 0 1 1 BAOCC = 3 0 1 1 AAVIRT = 18 6 12 10 BAVIRT = 18 6 12 10 RUOCC = 0 0 0 0 FUOCC = 4 1 5 1 IRREP MULT TABLE: 0 1 2 3 1 0 3 2 2 3 0 1 3 2 1 0 ORBSYM ALPHA= A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 A1 B1 B2 A2 B1 A1 B1 A1 B1 A1 B1 ORBSYM BETA = A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 A1 B1 B2 A2 B1 A1 B1 A1 B1 A1 B1 BASIS ORBS = 62 MOL ORBS = 62 NAUXBASIS = 0 FROZEN OCC = 0 FROZEN VIR = 11 CORR ORBS = 51 CORR SP ORBS = 102 NUM ALP ELEC = 5 NUM BET ELEC = 5 NUM ALP EXPL = 5 NUM BET EXPL = 5 NUM SO OCC = 10 NUM SO VIR = 92 NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0 ORBS PER BLCK = 16 RESTRICTED_REF = 1 BLOCKING PARAMETERS: NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 3 NUM AVIRT BLOCKS= 5 NUM RVIRT BLOCKS= 0 ORBITALS/BLOCK = 3 1 1 3 1 1 9 9 6 12 10 9 9 6 12 10 BIRREP = A1 B1 B2 A1 B1 B2 A1 A1 A2 B1 B2 A1 A1 A2 B1 B2 Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 2.79 s wall 3.00 s Non-canonical orbitals are detected... Canonize... Can-ze orbls... Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 2.78 s wall 2.94 s EHF = -76.050983326 EMP2 = -76.379599007 Beginning CC iterations Itr|Var|D|Energy |Delta_E|Delta_t|Comments 1| CC|-| -76.287383277|9.2E-02|2.1E-01| 2| CC|-| -76.369450403|8.2E-02|1.7E-01| 3| CC|-| -76.308013872|6.1E-02|1.8E-01| 4| CC|+| -76.340246493|3.2E-02|4.5E-02| 5| CC|+| -76.340595893|3.5E-04|1.4E-02| 6| CC|+| -76.341443740|8.5E-04|1.1E-02| 7| CC|+| -76.341872716|4.3E-04|4.8E-03| 8| CC|+| -76.342133985|2.6E-04|3.1E-03| 9| CC|+| -76.342290557|1.6E-04|2.5E-03| 10| CC|+| -76.342359273|6.9E-05|1.8E-03| 11| CC|+| -76.342400895|4.2E-05|1.1E-03| 12| CC|+| -76.342475993|7.5E-05|9.0E-04| 13| CC|+| -76.342470185|5.8E-06|6.0E-04| 14| CC|+| -76.342497832|2.8E-05|5.1E-04| 15| CC|+| -76.342487112|1.1E-05|3.8E-04| 16| CC|+| -76.342504419|1.7E-05|3.3E-04| 17| CC|+| -76.342511862|7.4E-06|2.4E-04| 18| CC|+| -76.342510166|1.7E-06|1.8E-04| 19| CC|+| -76.342516055|5.9E-06|1.6E-04| 20| CC|+| -76.342518573|2.5E-06|1.3E-04| 21| CC|+| -76.342519664|1.1E-06|1.0E-04| 22| CC|+| -76.342523973|4.3E-06|8.2E-05| 23| CC|+| -76.342526930|3.0E-06|6.3E-05| 24| CC|+| -76.342528619|1.7E-06|4.8E-05| 25| CC|+| -76.342529887|1.3E-06|3.8E-05| 26| CC|+| -76.342531752|1.9E-06|2.8E-05| 27| CC|+| -76.342532626|8.7E-07|2.4E-05| 28| CC|+| -76.342532412|2.1E-07|1.7E-05| 29| CC|+| -76.342533072|6.6E-07|1.5E-05| 30| CC|+| -76.342533068|3.8E-09|1.2E-05| 31| CC|+| -76.342533045|2.4E-08|1.0E-05| 32| CC|+| -76.342533357|3.1E-07|8.9E-06| 33| CC|+| -76.342533376|1.9E-08|6.9E-06| 34| CC|+| -76.342533458|8.1E-08|6.1E-06| 35| CC|+| -76.342533552|9.4E-08|5.2E-06| 36| CC|+| -76.342533679|1.3E-07|4.6E-06| 37| CC|+| -76.342533769|9.0E-08|3.7E-06| 38| CC|+| -76.342533845|7.6E-08|2.9E-06| 39| CC|+| -76.342533895|5.0E-08|2.5E-06| 40| CC|+| -76.342533929|3.5E-08|2.0E-06| 41| CC|+| -76.342533976|4.7E-08|1.7E-06| 42| CC|+| -76.342533970|6.4E-09|1.3E-06| 43| CC|+| -76.342533994|2.4E-08|1.1E-06| 44| CC|+| -76.342534005|1.0E-08|8.8E-07| 45| CC|+| -76.342534018|1.3E-08|7.6E-07| 46| CC|+| -76.342534032|1.4E-08|6.4E-07| 47| CC|+| -76.342534041|9.1E-09|5.3E-07| 48| CC|+| -76.342534049|8.1E-09|4.6E-07| 49| CC|+| -76.342534053|4.6E-09|4.0E-07| 50| CC|+| -76.342534065|1.1E-08|3.7E-07| 51| CC|+| -76.342534066|1.9E-09|3.0E-07| 52| CC|+| -76.342534072|5.3E-09|2.6E-07| 53| CC|+| -76.342534076|4.3E-09|2.1E-07| 54| CC|+| -76.342534077|1.4E-09|1.8E-07| 55| CC|+| -76.342534083|5.2E-09|1.5E-07| 56| CC|+| -76.342534082|9.4E-10|1.2E-07| 57| CC|+| -76.342534084|2.4E-09|1.0E-07| 58| CC|+| -76.342534085|6.1E-10|8.4E-08| 59| CC|+| -76.342534086|1.2E-09|7.4E-08| 60| CC|+| -76.342534086|4.9E-10|6.1E-08| 61| CC|+| -76.342534087|1.1E-09|5.3E-08| 62| CC|+| -76.342534089|1.1E-09|4.6E-08| 63| CC|+| -76.342534089|2.2E-10|3.9E-08| 64| CC|+| -76.342534090|1.0E-09|3.7E-08| 65| CC|+| -76.342534090|3.2E-10|3.0E-08| 66| CC|+| -76.342534091|1.0E-09|2.7E-08| 67| CC|+| -76.342534091|1.8E-11|2.3E-08| 68| CC|+| -76.342534092|5.0E-10|1.9E-08| 69| CC|+| -76.342534092|2.8E-10|1.6E-08| 70| CC|+| -76.342534092|9.1E-11|1.4E-08| 71| CC|+| -76.342534092|5.6E-10|1.1E-08| 72| CC|+| -76.342534092|3.8E-10|9.6E-09| Largest T amplitudes Largest singles amplitudes: Value i -> a -0.0136 4( B2 ) B -> 38( B2 ) B -0.0136 4( B2 ) A -> 38( B2 ) A 0.0117 4( B2 ) B -> 36( B2 ) B 0.0117 4( B2 ) A -> 36( B2 ) A 0.0108 2( A1 ) B -> 5( A1 ) B Largest doubles amplitudes: Value i j -> a b -0.0685 3( B1 ) A, 3( B1 ) B -> 24( B1 ) A, 24( B1 ) B -0.0566 2( A1 ) A, 2( A1 ) B -> 0( A1 ) A, 0( A1 ) B -0.0556 4( B2 ) A, 4( B2 ) B -> 36( B2 ) A, 36( B2 ) B 0.0457 2( A1 ) A, 3( B1 ) B -> 0( A1 ) A, 24( B1 ) B 0.0457 3( B1 ) A, 2( A1 ) B -> 24( B1 ) A, 0( A1 ) B EHF = -76.050983326 EMP2 = -76.379599007 Correlation Energy = -0.291550766 CCSD Total Energy = -76.342534092 CCSD or (V)OO-CCD job: CPU 27.43 s wall 27.81 s Doing only closed-shell triples contributions (T) Correction = -0.008308611 CCSD(T) Total Energy = -76.350842703 (2) or (T) job: CPU 0.94 s wall 0.94 s CCMAN JOB: ALL CPU 32.14 s wall 32.68 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 1.000 3.000 4.000 8.000 10.000 11.000 16.000 18.000 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 10 A1 11 A1 22.000 24.000 25.000 27.000 32.000 34.000 35.000 37.000 12 A1 13 A1 14 A1 15 A1 16 A1 17 A1 18 A1 19 A1 42.000 45.000 6.000 13.000 21.000 31.000 38.000 40.000 20 A1 21 A1 1 A2 2 A2 3 A2 4 A2 5 A2 6 A2 0.000 5.000 9.000 12.000 17.000 20.000 26.000 28.000 2 B1 3 B1 4 B1 5 B1 6 B1 7 B1 8 B1 9 B1 29.000 36.000 41.000 44.000 2.000 7.000 14.000 15.000 10 B1 11 B1 12 B1 13 B1 2 B2 3 B2 4 B2 5 B2 19.000 23.000 30.000 33.000 39.000 43.000 46.000 47.000 6 B2 7 B2 8 B2 9 B2 10 B2 11 B2 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 1.000 3.000 4.000 8.000 10.000 11.000 16.000 18.000 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 10 A1 11 A1 22.000 24.000 25.000 27.000 32.000 34.000 35.000 37.000 12 A1 13 A1 14 A1 15 A1 16 A1 17 A1 18 A1 19 A1 42.000 45.000 6.000 13.000 21.000 31.000 38.000 40.000 20 A1 21 A1 1 A2 2 A2 3 A2 4 A2 5 A2 6 A2 0.000 5.000 9.000 12.000 17.000 20.000 26.000 28.000 2 B1 3 B1 4 B1 5 B1 6 B1 7 B1 8 B1 9 B1 29.000 36.000 41.000 44.000 2.000 7.000 14.000 15.000 10 B1 11 B1 12 B1 13 B1 2 B2 3 B2 4 B2 5 B2 19.000 23.000 30.000 33.000 39.000 43.000 46.000 47.000 6 B2 7 B2 8 B2 9 B2 10 B2 11 B2 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.364056 2 H 0.182028 3 H 0.182028 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.1632 Tot 2.1632 Quadrupole Moments (Debye-Ang) XX -4.3450 XY 0.0000 YY -7.6475 XZ 0.0000 YZ 0.0000 ZZ -6.1224 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.5589 XYZ 0.0000 YYZ -0.3204 XZZ 0.0000 YZZ 0.0000 ZZZ -1.3645 Hexadecapole Moments (Debye-Ang^3) XXXX -6.2898 XXXY 0.0000 XXYY -2.5072 XYYY 0.0000 YYYY -6.6772 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.7927 XYZZ 0.0000 YYZZ -2.4489 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -7.5098 ----------------------------------------------------------------- Archival summary: 1\1\hogwarts.usc.edu\SP\ProcedureUnspecified\BasisUnspecified\O1H2\krylov\26Oct2008\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,1\O\H,1,1\H,1,1,2,100\\HF=-76.0509833\\@ Total job time: 34.62s(wall), 33.80s(cpu) Sun Oct 26 10:24:47 2008 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* User input: 6 of 6 Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Intel X86 Linux Version Q-chem begins on Sun Oct 26 10:24:47 2008 theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule read $end $rem correlation = ccsd(t) basis = 6-311+G(2df,2pd) CC_fno_thresh 6000 60% CC_fno_usepop 0 do not use population threshold $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.000000 0.000000 0.128558 2 H -0.766044 0.000000 -0.514230 3 H 0.766044 0.000000 -0.514230 ---------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 8.8122312670 hartrees There are 5 alpha and 5 beta electrons Requested basis set is 6-311+G(2df,2pd) There are 20 shells and 62 basis functions Total memory of 1361MB is distributed as follows: QALLOC including MEM_STATIC uses 1301MB MEM_STATIC is set to 301MB CCMAN JOB total tmp buffer size is 1060MB CC_TMPBUFFSIZE is set to 60MB CC_BLCK_TNSR_BUFFSIZE is set to 1000MB Warning: actual memory use might exceed 1361MB Total QAlloc Memory Limit 1301 MB Mega-Array Size 295 MB MEM_STATIC part 301 MB Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 1.000000 H ( 3) 1.000000 1.532089 A cutoff of 1.0D-14 yielded 210 shell pairs There are 2050 function pairs ( 2556 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 1.82E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.8517756252 5.14E-02 2 -76.0163101989 9.29E-03 3 -76.0405609114 5.79E-03 4 -76.0507923985 5.65E-04 5 -76.0509601681 1.60E-04 6 -76.0509817937 3.38E-05 7 -76.0509832590 6.76E-06 8 -76.0509833249 1.00E-06 9 -76.0509833260 8.97E-08 10 -76.0509833260 9.64E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.25 s wall 1.62 s ****************************************************** * C C M A N * * * * Anna I. Krylov * * C. David Sherrill * * Steven R. Gwaltney * * Edward F. C. Byrd * * June 2000 * * * * AND * * * * Sergey V. Levchenko * * Lyudmila V. Slipchenko * * Tao Wang * * Ana-Maria C. Cristian * * * * November 2003 * * * * AND * * * * Piotr A. Pieniazek * * C. Melania Oana * * E. Epifanovsky * * * * October 2007 * * * * * ****************************************************** USER PARAMETERS: PRINT 1 CCSD_SCRF no MAXITER 200 E CONVERG 8 T CONVERG 8 Z CONVERG 8 THETAGR CONV 6 THETA CONVERG 5 THETA STEPSZ 1.0E+00 RESET THETA 15 DIIS MODE 0 DIIS12 SWITCH 5 DIIS SIZE 7 DIIS FREQ 1 DIIS MIN OVLP 11 DIIS MAX OVLP 1.0E+00 DIIS START 3 SAVEAMLPL no RESTART no RESTART_NO_SCF no REORTHOGONALIZE_MO no PRECONV FROZEN 0 PRECONV TZ 0 ITERATE OV 0 THETAGRAD TRESH 2 PRECONV_TZ_EA 0 HESS_THRESH 1.0E-02 DOV_THRESH 0.0E+00 USE MP2-NO GUESS no OPDM FROM GRAD no DO QCCD no DO ED's CCD no SCALE AMPL 1.00 CALC_SSQ no ANALYZE_T2 no DO NUCLEAR GRAD no CANONIZE yes CANONIZE_FREQ 50 CANONIZE_FINAL no TMP_MAXBUFSZ 60 BLCK_TNSR_BUFFSZ 1000 TOT_MEM (MB) 1060 NORBS_PER_BLOCK 16 DO_FNO yes FNO_THRESH 0.600 USE_POPTHRESH no DO_RI no DO_DYNAMIC_CORR yes DO_PARENTHESIS_T yes INCL_CORE_CORR no INCL_VIRT_CORR no PARAMETERS FOR EOM CALCULATIONS: NLOWSPIN 0 0 0 0 0 0 0 0 0 0 0 0 NHIGHSPIN 0 0 0 0 0 0 0 0 0 0 0 0 DO_DYSON 0 DO_CC_PROP 0 PLOT_CC_DENSITIES 0 DO_EXS_PROP 0 DO_TRANS_PROP 0 REF_SYM 1 STATE_TO_OPT 0 DO_SPIN_FLIP no DO PLAIN CIS no DO CIS(D) no DO PLAIN CISD no DO PLAIN CISDT no DO CC(2,3) no IF_RESTR_TRIPLES no DO_CCSD_3 no PRECONV SD 0 EOM2MS 0 DO IP no DO EA no DO_IP_FILTER no DO DIP no DO IP_PROPER no IF_RESTR_AMPL yes PARAMETERS FOR DAVIDSON DIAGONALIZATION PROCEDURE: DMAXVECTORS 60 DMAXITER 30 DCONVERGENCE 6 DTHRESHOLD 1.0E-06 NGUESS_SINGLES 0 PRECONV_SINGLES no NGUESS_DOUBLES 0 PRECONV_DOUBLES no DO_APPR_DIAG yes Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.688 -0.586 -0.509 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.136 0.205 0.239 0.246 0.258 0.311 0.618 0.642 4 A1 2 B1 5 A1 2 B2 3 B1 6 A1 4 B1 7 A1 0.742 0.838 0.891 0.995 1.019 1.155 1.253 1.433 8 A1 1 A2 3 B2 5 B1 9 A1 6 B1 4 B2 10 A1 1.554 1.596 2.025 2.028 2.145 2.362 2.461 2.597 7 B1 11 A1 5 B2 2 A2 12 A1 8 B1 13 A1 14 A1 2.967 3.146 3.291 3.474 3.476 3.852 3.878 3.977 9 B1 6 B2 15 A1 3 A2 10 B1 16 A1 11 B1 7 B2 3.993 4.031 4.068 4.202 4.224 4.451 4.555 4.736 4 A2 8 B2 5 A2 17 A1 12 B1 18 A1 13 B1 14 B1 4.972 5.552 5.881 5.882 5.900 6.728 6.756 6.890 19 A1 9 B2 20 A1 10 B2 15 B1 21 A1 11 B2 6 A2 6.915 7.481 7.495 7.515 7.712 7.870 8.100 8.587 16 B1 22 A1 12 B2 7 A2 23 A1 24 A1 17 B1 18 B1 52.041 25 A1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 0.136 AVIRT A1 1 0.239 AVIRT A1 2 0.311 AVIRT A1 3 0.642 AVIRT A1 4 0.742 AVIRT A1 5 1.019 AVIRT A1 6 1.433 AVIRT A1 7 1.596 AVIRT A1 8 2.145 AVIRT A1 9 2.461 AVIRT A1 10 2.597 AVIRT A1 11 3.291 AVIRT A1 12 3.852 AVIRT A1 13 4.202 AVIRT A1 14 4.451 AVIRT A1 15 4.972 AVIRT A1 16 5.881 AVIRT A1 17 6.728 AVIRT A1 18 7.481 AVIRT A1 19 7.712 AVIRT A1 20 7.870 AVIRT A1 21 52.041 AVIRT A1 22 0.838 AVIRT A2 23 2.028 AVIRT A2 24 3.474 AVIRT A2 25 3.993 AVIRT A2 26 4.068 AVIRT A2 27 6.890 AVIRT A2 28 7.515 AVIRT A2 29 0.205 AVIRT B1 30 0.258 AVIRT B1 31 0.618 AVIRT B1 32 0.995 AVIRT B1 33 1.155 AVIRT B1 34 1.554 AVIRT B1 35 2.362 AVIRT B1 36 2.967 AVIRT B1 37 3.476 AVIRT B1 38 3.878 AVIRT B1 39 4.224 AVIRT B1 40 4.555 AVIRT B1 41 4.736 AVIRT B1 42 5.900 AVIRT B1 43 6.915 AVIRT B1 44 8.100 AVIRT B1 45 8.587 AVIRT B1 46 0.246 AVIRT B2 47 0.891 AVIRT B2 48 1.253 AVIRT B2 49 2.025 AVIRT B2 50 3.146 AVIRT B2 51 3.977 AVIRT B2 52 4.031 AVIRT B2 53 5.552 AVIRT B2 54 5.882 AVIRT B2 55 6.756 AVIRT B2 56 7.495 AVIRT B2 SETTING UP FNO CALCULATIONS Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 3.65 s wall 3.89 s Alpha-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.01303 2 0.01109 3 0.00603 4 0.00324 5 0.00320 6 0.00309 7 0.00276 8 0.00275 9 0.00060 10 0.00060 11 0.00050 12 0.00046 13 0.00042 14 0.00041 15 0.00034 16 0.00033 17 0.00032 18 0.00023 19 0.00021 20 0.00020 21 0.00018 22 0.00018 23 0.00017 24 0.00015 25 0.00011 26 0.00011 27 0.00008 28 0.00008 29 0.00007 30 0.00007 31 0.00006 32 0.00006 33 0.00006 34 0.00005 35 0.00004 36 0.00004 37 0.00004 38 0.00003 39 0.00003 40 0.00003 41 0.00003 42 0.00002 43 0.00002 44 0.00002 45 0.00002 46 0.00001 47 0.00001 48 0.00001 49 0.00001 50 0.00001 51 0.00001 52 0.00001 53 0.00000 54 0.00000 55 0.00000 56 0.00000 Beta-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.01303 2 0.01109 3 0.00603 4 0.00324 5 0.00320 6 0.00309 7 0.00276 8 0.00275 9 0.00060 10 0.00060 11 0.00050 12 0.00046 13 0.00042 14 0.00041 15 0.00034 16 0.00033 17 0.00032 18 0.00023 19 0.00021 20 0.00020 21 0.00018 22 0.00018 23 0.00017 24 0.00015 25 0.00011 26 0.00011 27 0.00008 28 0.00008 29 0.00007 30 0.00007 31 0.00006 32 0.00006 33 0.00006 34 0.00005 35 0.00004 36 0.00004 37 0.00004 38 0.00003 39 0.00003 40 0.00003 41 0.00003 42 0.00002 43 0.00002 44 0.00002 45 0.00002 46 0.00001 47 0.00001 48 0.00001 49 0.00001 50 0.00001 51 0.00001 52 0.00001 53 0.00000 54 0.00000 55 0.00000 56 0.00000 Total population of alpha-alpha NO = 0.06563 and beta-beta NO = 0.06563 Alpha-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.02704 2 0.03813 3 0.04416 4 0.04740 5 0.05061 6 0.05369 7 0.05646 8 0.05921 9 0.05981 10 0.06041 11 0.06092 12 0.06138 13 0.06179 14 0.06221 15 0.06254 16 0.06288 17 0.06320 18 0.06343 19 0.06363 20 0.06383 21 0.06401 22 0.06419 23 0.06436 24 0.06451 25 0.06462 26 0.06473 27 0.06481 28 0.06488 29 0.06496 30 0.06502 31 0.06509 32 0.06515 33 0.06520 34 0.06525 35 0.06529 36 0.06533 37 0.06536 38 0.06540 39 0.06543 40 0.06545 41 0.06548 42 0.06550 43 0.06553 44 0.06555 45 0.06556 46 0.06557 47 0.06558 48 0.06559 49 0.06560 50 0.06561 51 0.06561 52 0.06562 53 0.06563 54 0.06563 55 0.06563 56 0.06563 Beta-part: MP2 natural orbital populations in the VV block: 0 0 0.01401 1 0.02704 2 0.03813 3 0.04416 4 0.04740 5 0.05061 6 0.05369 7 0.05646 8 0.05921 9 0.05981 10 0.06041 11 0.06092 12 0.06138 13 0.06179 14 0.06221 15 0.06254 16 0.06288 17 0.06320 18 0.06343 19 0.06363 20 0.06383 21 0.06401 22 0.06419 23 0.06436 24 0.06451 25 0.06462 26 0.06473 27 0.06481 28 0.06488 29 0.06496 30 0.06502 31 0.06509 32 0.06515 33 0.06520 34 0.06525 35 0.06529 36 0.06533 37 0.06536 38 0.06540 39 0.06543 40 0.06545 41 0.06548 42 0.06550 43 0.06553 44 0.06555 45 0.06556 46 0.06557 47 0.06558 48 0.06559 49 0.06560 50 0.06561 51 0.06561 52 0.06562 53 0.06563 54 0.06563 55 0.06563 56 0.06563 60.00 % of the virual orbitals will be retained (34 alpha virtuals and 34 beta virtuals 99.35 % of the total population of alpha-alpha NO is recovered in this space 99.35 % of the total population of beta-beta NO is recovered in this space WARNING: writing integers instead of virtual orbitals energies Testing symmetry... Orbitals in the original order: Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 2 B1 4 A1 2 B2 5 A1 6 A1 3 B1 1 A2 3 B2 8.000 9.000 10.000 11.000 12.000 13.000 14.000 15.000 7 A1 4 B1 8 A1 9 A1 5 B1 2 A2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 0.000 1.000 2.000 3.000 4.000 5.000 6.000 7.000 2 B1 4 A1 2 B2 5 A1 6 A1 3 B1 1 A2 3 B2 8.000 9.000 10.000 11.000 12.000 13.000 14.000 15.000 7 A1 4 B1 8 A1 9 A1 5 B1 2 A2 4 B2 5 B2 16.000 17.000 18.000 19.000 20.000 21.000 22.000 23.000 10 A1 6 B1 11 A1 6 B2 7 B1 3 A2 12 A1 7 B2 24.000 25.000 26.000 27.000 28.000 29.000 30.000 31.000 13 A1 14 A1 8 B1 15 A1 9 B1 10 B1 8 B2 4 A2 32.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 16 A1 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry: 0 -20.576 AOCC A1 1 -1.336 AOCC A1 2 -0.586 AOCC A1 3 -0.688 AOCC B1 4 -0.509 AOCC B2 0 1.000 AVIRT A1 1 3.000 AVIRT A1 2 4.000 AVIRT A1 3 8.000 AVIRT A1 4 10.000 AVIRT A1 5 11.000 AVIRT A1 6 16.000 AVIRT A1 7 18.000 AVIRT A1 8 22.000 AVIRT A1 9 24.000 AVIRT A1 10 25.000 AVIRT A1 11 27.000 AVIRT A1 12 32.000 AVIRT A1 13 6.000 AVIRT A2 14 13.000 AVIRT A2 15 21.000 AVIRT A2 16 31.000 AVIRT A2 17 0.000 AVIRT B1 18 5.000 AVIRT B1 19 9.000 AVIRT B1 20 12.000 AVIRT B1 21 17.000 AVIRT B1 22 20.000 AVIRT B1 23 26.000 AVIRT B1 24 28.000 AVIRT B1 25 29.000 AVIRT B1 26 2.000 AVIRT B2 27 7.000 AVIRT B2 28 14.000 AVIRT B2 29 15.000 AVIRT B2 30 19.000 AVIRT B2 31 23.000 AVIRT B2 32 30.000 AVIRT B2 33 33.000 AVIRT B2 NA 34.000 FVIRT A1 NA 35.000 FVIRT A1 NA 36.000 FVIRT B1 NA 37.000 FVIRT A1 NA 38.000 FVIRT A2 NA 39.000 FVIRT B2 NA 40.000 FVIRT A2 NA 41.000 FVIRT B1 NA 42.000 FVIRT A1 NA 43.000 FVIRT B2 NA 44.000 FVIRT B1 NA 45.000 FVIRT A1 NA 46.000 FVIRT A1 NA 47.000 FVIRT B1 NA 48.000 FVIRT B2 NA 49.000 FVIRT A2 NA 50.000 FVIRT B1 NA 51.000 FVIRT A1 NA 52.000 FVIRT B1 NA 53.000 FVIRT A1 NA 54.000 FVIRT B1 NA 55.000 FVIRT A1 NA 56.000 FVIRT B1 MOLECULAR PARAMETERS: ORB SYMM INFO: POINT GROUP=C2v NIRREPS = 4 MOL ORB= 62 IRREPS = A1 A2 B1 B2 ORBSPI = 25 7 18 12 DOCC = 3 0 1 1 SOCC = 0 0 0 0 FDOCC = 0 0 0 0 RDOCC = 0 0 0 0 AAOCC = 3 0 1 1 BAOCC = 3 0 1 1 AAVIRT = 13 4 9 8 BAVIRT = 13 4 9 8 RUOCC = 0 0 0 0 FUOCC = 9 3 8 3 IRREP MULT TABLE: 0 1 2 3 1 0 3 2 2 3 0 1 3 2 1 0 ORBSYM ALPHA= A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 B2 A1 A1 B1 A1 A2 B2 A2 B1 A1 B2 B1 A1 A1 B1 B2 A2 B1 A1 B1 A1 B1 A1 B1 ORBSYM BETA = A1 A1 A1 B1 B2 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 B2 A1 A1 B1 A1 A2 B2 A2 B1 A1 B2 B1 A1 A1 B1 B2 A2 B1 A1 B1 A1 B1 A1 B1 BASIS ORBS = 62 MOL ORBS = 62 NAUXBASIS = 0 FROZEN OCC = 0 FROZEN VIR = 23 CORR ORBS = 39 CORR SP ORBS = 78 NUM ALP ELEC = 5 NUM BET ELEC = 5 NUM ALP EXPL = 5 NUM BET EXPL = 5 NUM SO OCC = 10 NUM SO VIR = 68 NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0 ORBS PER BLCK = 16 RESTRICTED_REF = 1 BLOCKING PARAMETERS: NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 3 NUM AVIRT BLOCKS= 4 NUM RVIRT BLOCKS= 0 ORBITALS/BLOCK = 3 1 1 3 1 1 13 4 9 8 13 4 9 8 BIRREP = A1 B1 B2 A1 B1 B2 A1 A2 B1 B2 A1 A2 B1 B2 Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 1.99 s wall 2.14 s Non-canonical orbitals are detected... Canonize... Can-ze orbls... Removing integral transformation files: 151 153 152 Integral transformation and update job: CPU 1.98 s wall 2.13 s EHF = -76.050983326 EMP2 = -76.369913171 Beginning CC iterations Itr|Var|D|Energy |Delta_E|Delta_t|Comments 1| CC|-| -76.289089252|8.1E-02|2.0E-01| 2| CC|-| -76.358581133|6.9E-02|1.5E-01| 3| CC|-| -76.311266670|4.7E-02|1.5E-01| 4| CC|+| -76.336375830|2.5E-02|3.4E-02| 5| CC|+| -76.336461626|8.6E-05|1.2E-02| 6| CC|+| -76.337377809|9.2E-04|8.6E-03| 7| CC|+| -76.337698379|3.2E-04|3.7E-03| 8| CC|+| -76.337868993|1.7E-04|2.4E-03| 9| CC|+| -76.337983692|1.1E-04|1.6E-03| 10| CC|+| -76.338030772|4.7E-05|1.2E-03| 11| CC|+| -76.338041674|1.1E-05|7.2E-04| 12| CC|+| -76.338075570|3.4E-05|5.9E-04| 13| CC|+| -76.338081175|5.6E-06|4.0E-04| 14| CC|+| -76.338083080|1.9E-06|3.3E-04| 15| CC|+| -76.338094757|1.2E-05|2.8E-04| 16| CC|+| -76.338100740|6.0E-06|2.3E-04| 17| CC|+| -76.338105552|4.8E-06|1.7E-04| 18| CC|+| -76.338111244|5.7E-06|1.4E-04| 19| CC|+| -76.338113873|2.6E-06|1.0E-04| 20| CC|+| -76.338116527|2.7E-06|8.0E-05| 21| CC|+| -76.338118714|2.2E-06|5.7E-05| 22| CC|+| -76.338120698|2.0E-06|4.6E-05| 23| CC|+| -76.338122311|1.6E-06|3.4E-05| 24| CC|+| -76.338122645|3.3E-07|2.6E-05| 25| CC|+| -76.338124070|1.4E-06|2.1E-05| 26| CC|+| -76.338124312|2.4E-07|1.6E-05| 27| CC|+| -76.338124564|2.5E-07|1.3E-05| 28| CC|+| -76.338124523|4.1E-08|1.0E-05| 29| CC|+| -76.338124625|1.0E-07|8.8E-06| 30| CC|+| -76.338124582|4.3E-08|7.8E-06| 31| CC|+| -76.338124518|6.4E-08|6.7E-06| 32| CC|+| -76.338124685|1.7E-07|5.7E-06| 33| CC|+| -76.338124691|5.7E-09|4.7E-06| 34| CC|+| -76.338124863|1.7E-07|3.9E-06| 35| CC|+| -76.338124938|7.5E-08|3.4E-06| 36| CC|+| -76.338125094|1.6E-07|2.7E-06| 37| CC|+| -76.338125152|5.7E-08|2.1E-06| 38| CC|+| -76.338125198|4.6E-08|1.7E-06| 39| CC|+| -76.338125268|7.0E-08|1.4E-06| 40| CC|+| -76.338125255|1.3E-08|1.1E-06| 41| CC|+| -76.338125272|1.7E-08|8.2E-07| 42| CC|+| -76.338125270|1.5E-09|6.9E-07| 43| CC|+| -76.338125278|8.2E-09|6.2E-07| 44| CC|+| -76.338125266|1.2E-08|5.4E-07| 45| CC|+| -76.338125270|4.0E-09|4.6E-07| 46| CC|+| -76.338125276|5.7E-09|4.1E-07| 47| CC|+| -76.338125274|2.3E-09|3.6E-07| 48| CC|+| -76.338125286|1.2E-08|3.0E-07| 49| CC|+| -76.338125288|2.2E-09|2.5E-07| 50| CC|+| -76.338125298|1.0E-08|2.0E-07| 51| CC|+| -76.338125299|1.1E-09|1.7E-07| 52| CC|+| -76.338125308|9.2E-09|1.3E-07| 53| CC|+| -76.338125309|1.2E-09|1.0E-07| 54| CC|+| -76.338125311|1.2E-09|8.0E-08| 55| CC|+| -76.338125313|2.3E-09|6.5E-08| 56| CC|+| -76.338125313|2.4E-10|5.4E-08| 57| CC|+| -76.338125313|7.2E-10|4.6E-08| 58| CC|+| -76.338125313|5.6E-10|3.8E-08| 59| CC|+| -76.338125314|7.2E-10|3.4E-08| 60| CC|+| -76.338125313|5.5E-10|3.0E-08| 61| CC|+| -76.338125313|3.5E-10|2.8E-08| 62| CC|+| -76.338125314|4.7E-10|2.2E-08| 63| CC|+| -76.338125314|2.8E-14|1.8E-08| 64| CC|+| -76.338125314|6.0E-10|1.6E-08| 65| CC|+| -76.338125315|2.0E-10|1.4E-08| 66| CC|+| -76.338125315|7.1E-10|1.1E-08| 67| CC|+| -76.338125315|3.8E-11|8.0E-09| Largest T amplitudes Largest singles amplitudes: Value i -> a -0.0126 4( B2 ) B -> 28( B2 ) B -0.0126 4( B2 ) A -> 28( B2 ) A 0.0108 4( B2 ) B -> 26( B2 ) B 0.0108 4( B2 ) A -> 26( B2 ) A 0.0105 2( A1 ) B -> 5( A1 ) B Largest doubles amplitudes: Value i j -> a b -0.0689 3( B1 ) A, 3( B1 ) B -> 17( B1 ) A, 17( B1 ) B -0.0567 2( A1 ) A, 2( A1 ) B -> 0( A1 ) A, 0( A1 ) B -0.0555 4( B2 ) A, 4( B2 ) B -> 26( B2 ) A, 26( B2 ) B 0.0458 2( A1 ) A, 3( B1 ) B -> 0( A1 ) A, 17( B1 ) B 0.0458 3( B1 ) A, 2( A1 ) B -> 17( B1 ) A, 0( A1 ) B EHF = -76.050983326 EMP2 = -76.369913171 Correlation Energy = -0.287141989 CCSD Total Energy = -76.338125315 CCSD or (V)OO-CCD job: CPU 13.08 s wall 13.38 s Doing only closed-shell triples contributions (T) Correction = -0.007824043 CCSD(T) Total Energy = -76.345949358 (2) or (T) job: CPU 0.41 s wall 0.41 s CCMAN JOB: ALL CPU 17.21 s wall 17.74 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 1.000 3.000 4.000 8.000 10.000 11.000 16.000 18.000 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 10 A1 11 A1 22.000 24.000 25.000 27.000 32.000 6.000 13.000 21.000 12 A1 13 A1 14 A1 15 A1 16 A1 1 A2 2 A2 3 A2 31.000 0.000 5.000 9.000 12.000 17.000 20.000 26.000 4 A2 2 B1 3 B1 4 B1 5 B1 6 B1 7 B1 8 B1 28.000 29.000 2.000 7.000 14.000 15.000 19.000 23.000 9 B1 10 B1 2 B2 3 B2 4 B2 5 B2 6 B2 7 B2 30.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 8 B2 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 Beta MOs, Restricted -- Occupied -- -20.576 -1.336 -0.586 -0.688 -0.509 1 A1 2 A1 3 A1 1 B1 1 B2 -- Virtual -- 1.000 3.000 4.000 8.000 10.000 11.000 16.000 18.000 4 A1 5 A1 6 A1 7 A1 8 A1 9 A1 10 A1 11 A1 22.000 24.000 25.000 27.000 32.000 6.000 13.000 21.000 12 A1 13 A1 14 A1 15 A1 16 A1 1 A2 2 A2 3 A2 31.000 0.000 5.000 9.000 12.000 17.000 20.000 26.000 4 A2 2 B1 3 B1 4 B1 5 B1 6 B1 7 B1 8 B1 28.000 29.000 2.000 7.000 14.000 15.000 19.000 23.000 9 B1 10 B1 2 B2 3 B2 4 B2 5 B2 6 B2 7 B2 30.000 33.000 34.000 35.000 36.000 37.000 38.000 39.000 8 B2 9 B2 17 A1 18 A1 11 B1 19 A1 5 A2 10 B2 40.000 41.000 42.000 43.000 44.000 45.000 46.000 47.000 6 A2 12 B1 20 A1 11 B2 13 B1 21 A1 22 A1 14 B1 48.000 49.000 50.000 51.000 52.000 53.000 54.000 55.000 12 B2 7 A2 15 B1 23 A1 16 B1 24 A1 17 B1 25 A1 56.000 18 B1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.364056 2 H 0.182028 3 H 0.182028 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.1632 Tot 2.1632 Quadrupole Moments (Debye-Ang) XX -4.3450 XY 0.0000 YY -7.6475 XZ 0.0000 YZ 0.0000 ZZ -6.1224 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.5589 XYZ 0.0000 YYZ -0.3204 XZZ 0.0000 YZZ 0.0000 ZZZ -1.3645 Hexadecapole Moments (Debye-Ang^3) XXXX -6.2898 XXXY 0.0000 XXYY -2.5072 XYYY 0.0000 YYYY -6.6772 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.7927 XYZZ 0.0000 YYZZ -2.4489 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -7.5098 ----------------------------------------------------------------- Archival summary: 1\1\hogwarts.usc.edu\SP\ProcedureUnspecified\BasisUnspecified\O1H2\krylov\26Oct2008\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,1\O\H,1,1\H,1,1,2,100\\HF=-76.0509833\\@ Total job time: 19.69s(wall), 18.77s(cpu) Sun Oct 26 10:25:07 2008 ************************************************************* * * * Thank you very much for using Q-Chem. 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