nwout file for Id=36376 bylaska@archive.emsl.pnl.gov:chemdb2/85/33/dft-b3lyp-C6H6O2-65127.out-2016-12-1-22:38:31 argument 1 = /home/bylaska/SNWC/tntjob_68920/unknown-C1Cl1H3O1-69939-2017-3-4-1:59:57.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/SNWC/tntjob_68920 # argument 1 = /dtemp/bylaska/SNWC/tntjob_10455/dft-H3C1O1Cl1-15710-2014-11-22-12:6.nw # # # # # Northwest Computational Chemistry Package (NWChem) 6.5 # ------------------------------------------------------ # # # Environmental Molecular Sciences Laboratory # Pacific Northwest National Laboratory # Richland, WA 99352 # # Copyright (c) 1994-2013 # Pacific Northwest National Laboratory # Battelle Memorial Institute # # NWChem is an open-source computational chemistry package # distributed under the terms of the # Educational Community License (ECL) 2.0 # A copy of the license is included with this distribution # in the LICENSE.TXT file # # ACKNOWLEDGMENT # -------------- # # This software and its documentation were developed at the # EMSL at Pacific Northwest National Laboratory, a multiprogram # national laboratory, operated for the U.S. Department of Energy # by Battelle under Contract Number DE-AC05-76RL01830. Support # for this work was provided by the Department of Energy Office # of Biological and Environmental Research, Office of Basic # Energy Sciences, and the Office of Advanced Scientific Computing. # # # Job information # --------------- # # hostname = g518 # program = /dtemp/bylaska/bin/nwchem # date = Sat Nov 22 12:07:16 2014 # # compiled = Sat_Oct_18_12:03:59_2014 # source = /home/bylaska/Cascade/nwchem-releases/nwchem # nwchem branch = Development # nwchem revision = 26345 # ga revision = 10508 # input = /dtemp/bylaska/SNWC/tntjob_10455/dft-H3C1O1Cl1-15710-2014-11-22-12:6.nw # prefix = dft-b3lyp-H3C1O1Cl1-10455. # data base = /dtemp/bylaska/SNWC/tntjob_10455/dft-b3lyp-H3C1O1Cl1-10455.db # status = startup # nproc = 32 # time left = -1s # # # # Memory information # ------------------ # # heap = 45875196 doubles = 350.0 Mbytes # stack = 45875201 doubles = 350.0 Mbytes # global = 91750400 doubles = 700.0 Mbytes (distinct from heap & stack) # total = 183500797 doubles = 1400.0 Mbytes # verify = yes # hardfail = no # # # Directory information # --------------------- # # 0 permanent = /dtemp/bylaska/SNWC/tntjob_10455 # 0 scratch = . # # # # # NWChem Input Module # ------------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # --------------------------------------------------------------- # # Scaling coordinates for geometry "geometry" by 1.889725989 # (inverse scale = 0.529177249) # # # ------ # auto-z # ------ # # # Geometry "geometry" -> "" # ------------------------- # # Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) # # No. Tag Charge X Y Z # ---- ---------------- ---------- -------------- -------------- -------------- # 1 O 8.0000 -1.34814941 -0.03957882 0.76123412 # 2 C 6.0000 0.06539059 -0.04041882 0.77726412 # 3 Cl 17.0000 0.65713059 0.04590118 -0.88277588 # 4 H 1.0000 -1.63712941 -0.08768882 1.68646412 # 5 H 1.0000 0.42938059 -0.96257882 1.23705412 # 6 H 1.0000 0.42938059 0.82909118 1.33021412 # # Atomic Mass # ----------- # # O 15.994910 # C 12.000000 # Cl 34.968850 # H 1.007825 # # # Effective nuclear repulsion energy (a.u.) 103.2238991806 # # Nuclear Dipole moment (a.u.) # ---------------------------- # X Y Z # ---------------- ---------------- ---------------- # 0.0000000000 -0.0000000000 -0.0000000000 # # # # Z-matrix (autoz) # -------- # # Units are Angstrom for bonds and degrees for angles # # Type Name I J K L M Value # ----------- -------- ----- ----- ----- ----- ----- ---------- # 1 Stretch 1 2 1.41363 # 2 Stretch 1 4 0.97050 # 3 Stretch 2 3 1.76447 # 4 Stretch 2 5 1.09283 # 5 Stretch 2 6 1.09284 # 6 Bend 1 2 3 108.94411 # 7 Bend 1 2 5 109.77469 # 8 Bend 1 2 6 109.77410 # 9 Bend 2 1 4 106.67270 # 10 Bend 3 2 5 108.99068 # 11 Bend 3 2 6 108.99031 # 12 Bend 5 2 6 110.33881 # 13 Torsion 3 2 1 4 -179.99994 # 14 Torsion 4 1 2 5 60.72445 # 15 Torsion 4 1 2 6 -60.72513 # # # XYZ format geometry # ------------------- # 6 # geometry # O -1.34814941 -0.03957882 0.76123412 # C 0.06539059 -0.04041882 0.77726412 # Cl 0.65713059 0.04590118 -0.88277588 # H -1.63712941 -0.08768882 1.68646412 # H 0.42938059 -0.96257882 1.23705412 # H 0.42938059 0.82909118 1.33021412 # # ============================================================================== # internuclear distances # ------------------------------------------------------------------------------ # center one | center two | atomic units | angstroms # ------------------------------------------------------------------------------ # 2 C | 1 O | 2.67138 | 1.41363 # 3 Cl | 2 C | 3.33436 | 1.76447 # 4 H | 1 O | 1.83398 | 0.97050 # 5 H | 2 C | 2.06515 | 1.09283 # 6 H | 2 C | 2.06516 | 1.09284 # ------------------------------------------------------------------------------ # number of included internuclear distances: 5 # ============================================================================== # # # # ============================================================================== # internuclear angles # ------------------------------------------------------------------------------ # center 1 | center 2 | center 3 | degrees # ------------------------------------------------------------------------------ # 2 C | 1 O | 4 H | 106.67 # 1 O | 2 C | 3 Cl | 108.94 # 1 O | 2 C | 5 H | 109.77 # 1 O | 2 C | 6 H | 109.77 # 3 Cl | 2 C | 5 H | 108.99 # 3 Cl | 2 C | 6 H | 108.99 # 5 H | 2 C | 6 H | 110.34 # ------------------------------------------------------------------------------ # number of included internuclear angles: 7 # ============================================================================== # # # # # # Summary of "ao basis" -> "" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # * 6-311++G(2d,2p) on all atoms # # # # Deleted DRIVER restart files # # # # NWChem Geometry Optimization # ---------------------------- # # # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # maximum gradient threshold (gmax) = 0.000450 # rms gradient threshold (grms) = 0.000300 # maximum cartesian step threshold (xmax) = 0.001800 # rms cartesian step threshold (xrms) = 0.001200 # fixed trust radius (trust) = 0.300000 # maximum step size to saddle (sadstp) = 0.100000 # energy precision (eprec) = 5.0D-06 # maximum number of steps (nptopt) = 50 # initial hessian option (inhess) = 0 # line search option (linopt) = 1 # hessian update option (modupd) = 1 # saddle point option (modsad) = 0 # initial eigen-mode to follow (moddir) = 0 # initial variable to follow (vardir) = 0 # follow first negative mode (firstneg) = T # apply conjugacy (opcg) = F # source of zmatrix = autoz # # # ------------------- # Energy Minimization # ------------------- # # # Names of Z-matrix variables # 1 2 3 4 5 # 6 7 8 9 10 # 11 12 13 14 15 # # Variables with the same non-blank name are constrained to be equal # # # Using diagonal initial Hessian # Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 # # -------- # Step 0 # -------- # # # Geometry "geometry" -> "geometry" # --------------------------------- # # Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) # # No. Tag Charge X Y Z # ---- ---------------- ---------- -------------- -------------- -------------- # 1 O 8.0000 -1.34814941 -0.03957882 0.76123412 # 2 C 6.0000 0.06539059 -0.04041882 0.77726412 # 3 Cl 17.0000 0.65713059 0.04590118 -0.88277588 # 4 H 1.0000 -1.63712941 -0.08768882 1.68646412 # 5 H 1.0000 0.42938059 -0.96257882 1.23705412 # 6 H 1.0000 0.42938059 0.82909118 1.33021412 # # Atomic Mass # ----------- # # O 15.994910 # C 12.000000 # Cl 34.968850 # H 1.007825 # # # Effective nuclear repulsion energy (a.u.) 103.2238991806 # # Nuclear Dipole moment (a.u.) # ---------------------------- # X Y Z # ---------------- ---------------- ---------------- # 0.0000000000 -0.0000000000 -0.0000000000 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # Basis "ao basis" -> "ao basis" (cartesian) # ----- # O (Oxygen) # ---------- # Exponent Coefficients # -------------- --------------------------------------------------------- # 1 S 8.58850000E+03 0.001895 # 1 S 1.29723000E+03 0.014386 # 1 S 2.99296000E+02 0.070732 # 1 S 8.73771000E+01 0.240001 # 1 S 2.56789000E+01 0.594797 # 1 S 3.74004000E+00 0.280802 # # 2 S 4.21175000E+01 0.113889 # 2 S 9.62837000E+00 0.920811 # 2 S 2.85332000E+00 -0.003274 # # 3 P 4.21175000E+01 0.036511 # 3 P 9.62837000E+00 0.237153 # 3 P 2.85332000E+00 0.819702 # # 4 S 9.05661000E-01 1.000000 # # 5 P 9.05661000E-01 1.000000 # # 6 S 2.55611000E-01 1.000000 # # 7 P 2.55611000E-01 1.000000 # # 8 S 8.45000000E-02 1.000000 # # 9 P 8.45000000E-02 1.000000 # # 10 D 2.58400000E+00 1.000000 # # 11 D 6.46000000E-01 1.000000 # # C (Carbon) # ---------- # Exponent Coefficients # -------------- --------------------------------------------------------- # 1 S 4.56324000E+03 0.001967 # 1 S 6.82024000E+02 0.015231 # 1 S 1.54973000E+02 0.076127 # 1 S 4.44553000E+01 0.260801 # 1 S 1.30290000E+01 0.616462 # 1 S 1.82773000E+00 0.221006 # # 2 S 2.09642000E+01 0.114660 # 2 S 4.80331000E+00 0.919999 # 2 S 1.45933000E+00 -0.003031 # # 3 P 2.09642000E+01 0.040249 # 3 P 4.80331000E+00 0.237594 # 3 P 1.45933000E+00 0.815854 # # 4 S 4.83456000E-01 1.000000 # # 5 P 4.83456000E-01 1.000000 # # 6 S 1.45585000E-01 1.000000 # # 7 P 1.45585000E-01 1.000000 # # 8 S 4.38000000E-02 1.000000 # # 9 P 4.38000000E-02 1.000000 # # 10 D 1.25200000E+00 1.000000 # # 11 D 3.13000000E-01 1.000000 # # Cl (Chlorine) # ------------- # Exponent Coefficients # -------------- --------------------------------------------------------- # 1 S 1.05819000E+05 0.000738 # 1 S 1.58720000E+04 0.005718 # 1 S 3.61965000E+03 0.029495 # 1 S 1.03080000E+03 0.117286 # 1 S 3.39908000E+02 0.362949 # 1 S 1.24538000E+02 0.584149 # # 2 S 1.24538000E+02 0.134177 # 2 S 4.95135000E+01 0.624250 # 2 S 2.08056000E+01 0.291756 # # 3 S 6.58346000E+00 1.000000 # # 4 S 2.56468000E+00 1.000000 # # 5 S 5.59763000E-01 1.000000 # # 6 S 1.83273000E-01 1.000000 # # 7 P 5.89776000E+02 0.002391 # 7 P 1.39849000E+02 0.018504 # 7 P 4.51413000E+01 0.081377 # 7 P 1.68733000E+01 0.221552 # 7 P 6.74110000E+00 0.772569 # # 8 P 6.74110000E+00 -1.572244 # 8 P 2.77152000E+00 0.992389 # # 9 P 1.02387000E+00 1.000000 # # 10 P 3.81368000E-01 1.000000 # # 11 P 1.09437000E-01 1.000000 # # 12 S 4.83000000E-02 1.000000 # # 13 P 4.83000000E-02 1.000000 # # 14 D 1.50000000E+00 1.000000 # # 15 D 3.75000000E-01 1.000000 # # H (Hydrogen) # ------------ # Exponent Coefficients # -------------- --------------------------------------------------------- # 1 S 3.38650000E+01 0.025494 # 1 S 5.09479000E+00 0.190373 # 1 S 1.15879000E+00 0.852161 # # 2 S 3.25840000E-01 1.000000 # # 3 S 1.02741000E-01 1.000000 # # 4 S 3.60000000E-02 1.000000 # # 5 P 1.50000000E+00 1.000000 # # 6 P 3.75000000E-01 1.000000 # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Superposition of Atomic Density Guess # ------------------------------------- # # Sum of atomic energies: -573.42440583 # # Non-variational initial energy # ------------------------------ # # Total energy = -574.484200 # 1-e energy = -994.956331 # 2-e energy = 317.248232 # HOMO = -0.345185 # LUMO = 0.024417 # # Time after variat. SCF: 1.6 # Time prior to 1st pass: 1.6 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45870620 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # d= 0,ls=0.0,diis 1 -575.3114275295 -6.79D+02 7.77D-03 1.43D+00 1.8 # d= 0,ls=0.0,diis 2 -575.2655712878 4.59D-02 5.52D-03 1.31D+00 1.9 # d= 0,ls=0.0,diis 3 -575.3774034879 -1.12D-01 1.42D-03 1.94D-01 2.1 # d= 0,ls=0.0,diis 4 -575.3948463131 -1.74D-02 3.35D-04 4.83D-03 2.2 # d= 0,ls=0.0,diis 5 -575.3952175680 -3.71D-04 1.34D-04 8.81D-04 2.3 # Resetting Diis # d= 0,ls=0.0,diis 6 -575.3953122002 -9.46D-05 1.97D-05 1.08D-05 2.5 # d= 0,ls=0.0,diis 7 -575.3953131752 -9.75D-07 7.44D-06 3.98D-07 2.6 # # # Total DFT energy = -575.395313175235 # One electron energy = -997.150975608934 # Coulomb energy = 361.914227028290 # Exchange-Corr. energy = -43.382463775214 # Nuclear repulsion energy = 103.223899180623 # # Numeric. integr. density = 33.999999761234 # # Total iterative time = 1.0s # # # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.221686D+00 # MO Center= 6.6D-01, 4.6D-02, -8.8D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232299 3 Cl py 69 0.333109 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.059262D+00 # MO Center= -1.1D+00, -4.6D-02, 8.8D-01, r^2= 6.6D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.509592 1 O s 10 0.306480 1 O s # 2 -0.170170 1 O s 35 0.167013 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.597254D-01 # MO Center= 4.1D-01, 1.9D-02, -3.6D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.616616 3 Cl s 62 -0.344818 3 Cl s # 64 0.235577 3 Cl s 35 0.196741 2 C s # 61 -0.190204 3 Cl s # # Vector 10 Occ=2.000000D+00 E=-6.722836D-01 # MO Center= -1.4D-02, -2.7D-02, 5.2D-01, r^2= 2.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.411903 2 C s 63 -0.352181 3 Cl s # 62 0.195174 3 Cl s 64 -0.170561 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.512800D-01 # MO Center= -7.0D-01, -4.7D-02, 9.0D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.229007 1 O pz 7 -0.181112 1 O px # 97 0.181246 4 H s 36 0.170844 2 C px # 5 0.159425 1 O pz # # Vector 12 Occ=2.000000D+00 E=-4.985067D-01 # MO Center= -3.3D-03, -4.3D-02, 8.3D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.282050 2 C py 33 0.198597 2 C py # 107 -0.169173 5 H s 117 0.169176 6 H s # 8 0.155052 1 O py 41 0.153699 2 C py # # Vector 13 Occ=2.000000D+00 E=-4.529157D-01 # MO Center= -1.0D-01, 2.0D-03, -3.9D-02, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.330306 3 Cl pz 67 -0.217227 3 Cl pz # 7 -0.208479 1 O px 64 -0.193803 3 Cl s # 38 -0.189370 2 C pz 36 0.160902 2 C px # 73 0.160132 3 Cl pz 11 -0.156230 1 O px # # Vector 14 Occ=2.000000D+00 E=-3.804830D-01 # MO Center= -6.8D-01, -2.4D-02, 4.6D-01, r^2= 2.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.264962 1 O pz 10 -0.235561 1 O s # 76 0.209283 3 Cl pz 13 0.207410 1 O pz # 5 0.184934 1 O pz 6 -0.161242 1 O s # 7 0.161107 1 O px # # Vector 15 Occ=2.000000D+00 E=-3.279927D-01 # MO Center= -2.6D-01, 3.5D-03, -6.7D-02, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.411142 3 Cl py 8 -0.303698 1 O py # 12 -0.273297 1 O py 78 0.260461 3 Cl py # 66 -0.256210 3 Cl py 4 -0.208668 1 O py # 72 0.193789 3 Cl py # # Vector 16 Occ=2.000000D+00 E=-3.210717D-01 # MO Center= 5.8D-01, 3.9D-02, -7.5D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.517369 3 Cl px 77 0.334893 3 Cl px # 65 -0.320444 3 Cl px 71 0.242180 3 Cl px # 76 0.200085 3 Cl pz 43 -0.165800 2 C s # # Vector 17 Occ=2.000000D+00 E=-2.953552D-01 # MO Center= -1.5D-01, -1.0D-02, 1.9D-01, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.370300 3 Cl py 8 0.275390 1 O py # 12 0.258654 1 O py 78 0.256207 3 Cl py # 66 -0.226942 3 Cl py 4 0.189443 1 O py # 72 0.172485 3 Cl py # # Vector 18 Occ=0.000000D+00 E=-2.511119D-02 # MO Center= -7.6D-01, -1.1D-01, 2.2D+00, r^2= 7.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.427092 2 C s 80 -1.293633 3 Cl s # 109 -0.988582 5 H s 119 -0.988586 6 H s # 99 -0.777580 4 H s 39 0.667026 2 C s # 98 -0.432946 4 H s 83 -0.359468 3 Cl pz # 108 -0.322024 5 H s 118 -0.322026 6 H s # # Vector 19 Occ=0.000000D+00 E= 6.074672D-03 # MO Center= -3.2D-01, -4.3D-02, 8.2D-01, r^2= 1.0D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 2.611970 2 C s 80 -1.904826 3 Cl s # 99 1.322809 4 H s 109 -0.898570 5 H s # 119 -0.898544 6 H s 46 -0.873856 2 C pz # 83 -0.818870 3 Cl pz 14 -0.560211 1 O s # 39 0.467654 2 C s 98 0.396508 4 H s # # Vector 20 Occ=0.000000D+00 E= 1.425304D-02 # MO Center= 1.1D+00, 5.6D-03, -1.1D-01, r^2= 1.0D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 2.019823 3 Cl s 46 1.544166 2 C pz # 109 -1.423435 5 H s 119 -1.423476 6 H s # 83 1.002953 3 Cl pz 14 -0.499704 1 O s # 81 -0.454406 3 Cl px 43 0.392659 2 C s # 99 0.362516 4 H s 44 -0.302550 2 C px # # Vector 21 Occ=0.000000D+00 E= 2.179216D-02 # MO Center= 8.4D-01, -8.8D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.579670 5 H s 119 -3.579628 6 H s # 45 1.722314 2 C py 82 -0.256240 3 Cl py # 16 -0.238553 1 O py 108 0.219615 5 H s # 118 -0.219612 6 H s 41 0.172290 2 C py # # Vector 22 Occ=0.000000D+00 E= 5.133587D-02 # MO Center= -1.9D-01, -3.4D-02, 6.5D-01, r^2= 9.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.044810 2 C s 80 -3.058069 3 Cl s # 46 -2.195539 2 C pz 14 -1.235948 1 O s # 83 -0.816186 3 Cl pz 44 -0.571198 2 C px # 39 -0.539450 2 C s 79 0.475369 3 Cl pz # 17 0.472506 1 O pz 98 -0.440097 4 H s # # Vector 23 Occ=0.000000D+00 E= 7.582081D-02 # MO Center= -9.3D-01, -8.6D-02, 1.6D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 99 3.428371 4 H s 44 3.334667 2 C px # 80 -2.039450 3 Cl s 14 1.804895 1 O s # 46 -1.400862 2 C pz 39 -0.965516 2 C s # 109 -0.969614 5 H s 119 -0.969603 6 H s # 83 -0.588191 3 Cl pz 15 0.474065 1 O px # # Vector 24 Occ=0.000000D+00 E= 8.168876D-02 # MO Center= 6.3D-01, 2.6D-02, -5.0D-01, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 8.029284 2 C s 109 -2.462115 5 H s # 119 -2.462097 6 H s 83 -1.632132 3 Cl pz # 14 -1.412675 1 O s 46 1.254675 2 C pz # 98 0.973602 4 H s 108 -0.843110 5 H s # 118 -0.843120 6 H s 79 0.768137 3 Cl pz # # Vector 25 Occ=0.000000D+00 E= 9.225703D-02 # MO Center= 6.4D-01, 5.2D-02, -1.0D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 81 1.734629 3 Cl px 43 1.576275 2 C s # 83 0.796382 3 Cl pz 98 0.790316 4 H s # 44 -0.735721 2 C px 39 -0.715421 2 C s # 14 -0.622442 1 O s 109 -0.547207 5 H s # 119 -0.547214 6 H s 77 -0.514784 3 Cl px # # Vector 26 Occ=0.000000D+00 E= 9.662032D-02 # MO Center= 7.2D-01, 5.7D-02, -1.1D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 2.046722 3 Cl py 78 -0.729943 3 Cl py # 45 -0.687967 2 C py 109 0.656767 5 H s # 119 -0.656761 6 H s # # Vector 27 Occ=0.000000D+00 E= 1.119067D-01 # MO Center= 8.3D-01, -5.9D-02, 1.1D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 12.571942 2 C s 80 -3.469624 3 Cl s # 109 -3.425352 5 H s 119 -3.425295 6 H s # 14 -2.148261 1 O s 44 1.596258 2 C px # 64 -1.065979 3 Cl s 108 -0.746963 5 H s # 118 -0.746921 6 H s 98 0.710369 4 H s # # Vector 28 Occ=0.000000D+00 E= 1.168682D-01 # MO Center= -2.4D-01, -3.5D-02, 6.8D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 6.009338 5 H s 119 -6.009304 6 H s # 45 5.954859 2 C py 108 1.149210 5 H s # 118 -1.149214 6 H s 82 -1.015900 3 Cl py # 16 -0.359045 1 O py 46 0.309584 2 C pz # 78 -0.172511 3 Cl py # # Vector 29 Occ=0.000000D+00 E= 1.511849D-01 # MO Center= -2.0D-01, -2.0D-02, 3.9D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 12.908055 2 C s 80 -9.456587 3 Cl s # 83 -3.486543 3 Cl pz 109 -2.297421 5 H s # 119 -2.297703 6 H s 64 2.246769 3 Cl s # 46 -2.227704 2 C pz 98 -1.954506 4 H s # 44 1.603499 2 C px 99 1.439498 4 H s # # Vector 30 Occ=0.000000D+00 E= 1.564998D-01 # MO Center= -5.4D-01, -6.3D-02, 1.2D+00, r^2= 1.0D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 8.463457 2 C s 80 -7.687729 3 Cl s # 39 4.292139 2 C s 83 -2.404347 3 Cl pz # 46 -2.102785 2 C pz 44 1.697778 2 C px # 64 1.635290 3 Cl s 15 -1.417227 1 O px # 14 -1.387247 1 O s 10 -1.288847 1 O s # # Vector 31 Occ=0.000000D+00 E= 1.573425D-01 # MO Center= 4.6D-01, -7.1D-02, 1.4D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 2.667917 5 H s 119 -2.667606 6 H s # 108 -2.308535 5 H s 118 2.308098 6 H s # 41 -1.598636 2 C py 45 0.541495 2 C py # 107 -0.357926 5 H s 117 0.357886 6 H s # 37 -0.323144 2 C py 12 0.228940 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.887180D-01 # MO Center= -3.6D-01, -3.7D-02, 7.1D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 10.196681 3 Cl s 46 4.983270 2 C pz # 43 -3.760967 2 C s 83 3.328587 3 Cl pz # 39 3.006407 2 C s 64 -2.670456 3 Cl s # 98 -2.028056 4 H s 44 -1.561865 2 C px # 109 -1.436675 5 H s 119 -1.436643 6 H s # # Vector 33 Occ=0.000000D+00 E= 1.919182D-01 # MO Center= -6.4D-01, -2.5D-02, 4.8D-01, r^2= 8.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.650668 2 C s 80 -6.984659 3 Cl s # 14 -3.750680 1 O s 39 3.650258 2 C s # 108 -2.463065 5 H s 118 -2.462990 6 H s # 81 2.075371 3 Cl px 99 -1.985036 4 H s # 44 -1.914713 2 C px 83 -1.549851 3 Cl pz # # Vector 34 Occ=0.000000D+00 E= 2.385410D-01 # MO Center= -7.8D-01, -2.9D-02, 5.5D-01, r^2= 8.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.474638 2 C py 109 4.239563 5 H s # 119 -4.239425 6 H s 16 -2.491248 1 O py # 108 1.192422 5 H s 118 -1.192248 6 H s # 41 1.172973 2 C py 82 -1.058726 3 Cl py # 12 0.493646 1 O py 107 0.473532 5 H s # # Vector 35 Occ=0.000000D+00 E= 2.542744D-01 # MO Center= -5.2D-01, -5.6D-02, 1.1D+00, r^2= 9.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 15.130092 2 C s 80 -9.610478 3 Cl s # 44 3.618005 2 C px 108 -3.203199 5 H s # 118 -3.203228 6 H s 14 2.802794 1 O s # 46 -2.629852 2 C pz 83 -2.534283 3 Cl pz # 109 -2.519042 5 H s 119 -2.519139 6 H s # # Vector 36 Occ=0.000000D+00 E= 2.633741D-01 # MO Center= -1.1D+00, -2.2D-03, 4.3D-02, r^2= 7.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -5.325024 4 H s 80 4.909725 3 Cl s # 17 4.255736 1 O pz 14 3.224791 1 O s # 39 2.027998 2 C s 46 1.948413 2 C pz # 15 -1.793761 1 O px 64 -1.507921 3 Cl s # 83 1.488730 3 Cl pz 108 -1.436846 5 H s # # Vector 37 Occ=0.000000D+00 E= 3.153812D-01 # MO Center= -9.9D-01, -3.3D-02, 6.4D-01, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 15.842461 2 C s 14 -13.409834 1 O s # 80 -6.260641 3 Cl s 39 6.177842 2 C s # 98 4.092442 4 H s 15 -2.015451 1 O px # 40 -1.910933 2 C px 17 -1.861616 1 O pz # 46 -1.763723 2 C pz 109 -1.720482 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.789637D-01 # MO Center= 2.8D-01, -1.4D-03, 2.8D-02, r^2= 5.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.388031 2 C py 109 2.652722 5 H s # 119 -2.652654 6 H s 108 2.169972 5 H s # 118 -2.169948 6 H s 82 -1.296636 3 Cl py # 16 -1.219876 1 O py 94 -0.786467 3 Cl dyz # 107 -0.630153 5 H s 117 0.630146 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.955282D-01 # MO Center= 5.9D-01, 2.7D-02, -5.1D-01, r^2= 7.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.098714 2 C s 80 -4.540163 3 Cl s # 83 -2.748527 3 Cl pz 64 2.329499 3 Cl s # 14 -2.141080 1 O s 79 2.138022 3 Cl pz # 108 -1.543559 5 H s 118 -1.543580 6 H s # 109 -1.266651 5 H s 119 -1.266659 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.349378D-01 # MO Center= 5.0D-01, 2.7D-02, -5.3D-01, r^2= 5.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 7.518267 2 C s 43 3.269111 2 C s # 35 -2.445317 2 C s 98 -1.956360 4 H s # 77 1.621459 3 Cl px 80 -1.612632 3 Cl s # 108 -1.509749 5 H s 118 -1.509749 6 H s # 56 -1.416388 2 C dyy 81 -1.170610 3 Cl px # # Vector 41 Occ=0.000000D+00 E= 4.377962D-01 # MO Center= 1.1D-01, -6.7D-03, 1.3D-01, r^2= 8.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 9.904871 2 C s 80 -6.791731 3 Cl s # 14 -5.949839 1 O s 39 5.612909 2 C s # 98 4.915486 4 H s 42 -2.834338 2 C pz # 79 -2.812942 3 Cl pz 17 -2.618728 1 O pz # 35 -1.713429 2 C s 64 -1.670989 3 Cl s # # Vector 42 Occ=0.000000D+00 E= 4.507095D-01 # MO Center= 5.4D-01, 2.8D-02, -5.4D-01, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.255087 3 Cl dxy 78 0.647858 3 Cl py # 41 -0.575080 2 C py 45 0.543366 2 C py # 82 -0.539084 3 Cl py 94 0.469520 3 Cl dyz # 85 0.315654 3 Cl dxy 108 0.285965 5 H s # 118 -0.285976 6 H s 109 0.249086 5 H s # # Vector 43 Occ=0.000000D+00 E= 4.565610D-01 # MO Center= 3.7D-01, 1.5D-02, -3.0D-01, r^2= 3.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 4.855250 2 C s 43 2.615111 2 C s # 14 -1.916461 1 O s 40 -1.728636 2 C px # 10 -1.633213 1 O s 35 -1.372976 2 C s # 80 -1.227562 3 Cl s 17 -0.838195 1 O pz # 58 -0.812377 2 C dzz 56 -0.685964 2 C dyy # # Vector 44 Occ=0.000000D+00 E= 4.598487D-01 # MO Center= 5.8D-01, 3.7D-02, -7.1D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.177920 3 Cl py 108 -1.308146 5 H s # 118 1.308204 6 H s 82 -1.184621 3 Cl py # 41 -1.168991 2 C py 45 -0.965078 2 C py # 75 -0.923808 3 Cl py 109 -0.881727 5 H s # 119 0.881685 6 H s 54 -0.475959 2 C dxy # # Vector 45 Occ=0.000000D+00 E= 4.945285D-01 # MO Center= -3.4D-01, -8.3D-03, 1.6D-01, r^2= 6.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 3.563370 2 C s 64 3.511218 3 Cl s # 98 -3.495357 4 H s 43 3.291047 2 C s # 80 -2.748129 3 Cl s 10 1.800332 1 O s # 40 1.734996 2 C px 17 1.478505 1 O pz # 63 -1.439907 3 Cl s 77 -1.436642 3 Cl px # # Vector 46 Occ=0.000000D+00 E= 5.077225D-01 # MO Center= 1.4D-01, -1.5D-02, 2.9D-01, r^2= 6.1D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 4.623017 2 C s 64 3.333317 3 Cl s # 80 -2.175504 3 Cl s 43 -1.674091 2 C s # 35 -1.516670 2 C s 63 -1.317497 3 Cl s # 77 1.147399 3 Cl px 90 -0.954704 3 Cl dxx # 56 -0.933105 2 C dyy 83 -0.916178 3 Cl pz # # # center of mass # -------------- # x = 0.04054534 y = 0.00756376 z = -0.14546829 # # moments of inertia (a.u.) # ------------------ # 183.273983618077 -6.991285694967 134.461277481557 # -6.991285694967 345.804692299858 8.903178748553 # 134.461277481557 8.903178748553 175.040919102215 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.104117 0.052059 0.052059 0.000000 # 1 0 1 0 -0.060950 -0.030475 -0.030475 -0.000000 # 1 0 0 1 1.172110 0.586055 0.586055 -0.000000 # # 2 2 0 0 -19.849949 -54.483981 -54.483981 89.118012 # 2 1 1 0 0.078281 -1.764283 -1.764283 3.606848 # 2 1 0 1 -1.505507 33.931945 33.931945 -69.369397 # 2 0 2 0 -19.022245 -12.510444 -12.510444 5.998642 # 2 0 1 1 -0.207547 2.314108 2.314108 -4.835763 # 2 0 0 2 -15.041776 -56.895450 -56.895450 98.749124 # # # # NWChem DFT Gradient Module # -------------------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # charge = 0.00 # wavefunction = closed shell # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.547633 -0.074793 1.438524 0.000619 0.000241 -0.004629 # 2 C 0.123570 -0.076381 1.468816 0.009422 0.000925 -0.017884 # 3 Cl 1.241797 0.086741 -1.668205 -0.002818 -0.000332 0.006390 # 4 H -3.093726 -0.165708 3.186955 0.000111 -0.000381 0.007323 # 5 H 0.811412 -1.819010 2.337693 -0.003666 -0.001809 0.004317 # 6 H 0.811412 1.566755 2.513740 -0.003666 0.001356 0.004483 # # ---------------------------------------- # | Time | 1-e(secs) | 2-e(secs) | # ---------------------------------------- # | CPU | 0.03 | 0.62 | # ---------------------------------------- # | WALL | 0.03 | 0.90 | # ---------------------------------------- # #@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime #@ ---- ---------------- -------- -------- -------- -------- -------- -------- #@ 0 -575.39531318 0.0D+00 0.00697 0.00323 0.00000 0.00000 23.9 # # # # # Z-matrix (autoz) # -------- # # Units are Angstrom for bonds and degrees for angles # # Type Name I J K L M Value Gradient # ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- # 1 Stretch 1 2 1.41363 -0.00076 # 2 Stretch 1 4 0.97050 0.00697 # 3 Stretch 2 3 1.76447 -0.00697 # 4 Stretch 2 5 1.09283 0.00212 # 5 Stretch 2 6 1.09284 0.00213 # 6 Bend 1 2 3 108.94411 0.00150 # 7 Bend 1 2 5 109.77469 -0.00348 # 8 Bend 1 2 6 109.77410 -0.00348 # 9 Bend 2 1 4 106.67270 -0.00222 # 10 Bend 3 2 5 108.99068 0.00242 # 11 Bend 3 2 6 108.99031 0.00242 # 12 Bend 5 2 6 110.33881 0.00072 # 13 Torsion 3 2 1 4 -179.99994 0.00000 # 14 Torsion 4 1 2 5 60.72445 -0.00179 # 15 Torsion 4 1 2 6 -60.72513 0.00178 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Loading old vectors from job with title : # #swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # Time after variat. SCF: 3.6 # Time prior to 1st pass: 3.6 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45870620 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # d= 0,ls=0.0,diis 1 -575.3957427488 -6.79D+02 4.10D-04 2.34D-03 3.8 # d= 0,ls=0.0,diis 2 -575.3960508166 -3.08D-04 6.77D-05 7.98D-05 3.9 # d= 0,ls=0.0,diis 3 -575.3960465767 4.24D-06 3.84D-05 1.46D-04 4.0 # d= 0,ls=0.0,diis 4 -575.3960583766 -1.18D-05 5.81D-06 2.22D-06 4.2 # d= 0,ls=0.0,diis 5 -575.3960585679 -1.91D-07 1.87D-06 5.17D-08 4.3 # # # Total DFT energy = -575.396058567875 # One electron energy = -996.976213506277 # Coulomb energy = 361.835149314439 # Exchange-Corr. energy = -43.385048904185 # Nuclear repulsion energy = 103.130054528148 # # Numeric. integr. density = 33.999999905701 # # Total iterative time = 0.7s # # # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.219514D+00 # MO Center= 6.5D-01, 4.6D-02, -8.8D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232300 3 Cl py 69 0.333109 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.061004D+00 # MO Center= -1.1D+00, -4.6D-02, 8.9D-01, r^2= 6.5D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.511045 1 O s 10 0.308587 1 O s # 2 -0.170783 1 O s 35 0.161909 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.574085D-01 # MO Center= 3.9D-01, 1.8D-02, -3.4D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.613405 3 Cl s 62 -0.343037 3 Cl s # 64 0.234272 3 Cl s 35 0.202158 2 C s # 61 -0.189314 3 Cl s # # Vector 10 Occ=2.000000D+00 E=-6.747192D-01 # MO Center= -1.1D-02, -2.7D-02, 5.1D-01, r^2= 2.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.409772 2 C s 63 -0.359010 3 Cl s # 62 0.199250 3 Cl s 64 -0.174071 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.547853D-01 # MO Center= -7.0D-01, -4.7D-02, 9.1D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.222891 1 O pz 7 -0.189050 1 O px # 97 0.181002 4 H s 36 0.176383 2 C px # 5 0.155654 1 O pz # # Vector 12 Occ=2.000000D+00 E=-4.984053D-01 # MO Center= 2.5D-03, -4.4D-02, 8.4D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.282948 2 C py 33 0.199397 2 C py # 107 -0.168679 5 H s 117 0.168680 6 H s # 41 0.156009 2 C py 8 0.154748 1 O py # # Vector 13 Occ=2.000000D+00 E=-4.509467D-01 # MO Center= -1.5D-01, -1.4D-05, 2.7D-04, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.322054 3 Cl pz 67 -0.211729 3 Cl pz # 7 -0.208234 1 O px 64 -0.191159 3 Cl s # 38 -0.188308 2 C pz 36 0.158727 2 C px # 11 -0.157576 1 O px 73 0.156016 3 Cl pz # # Vector 14 Occ=2.000000D+00 E=-3.802511D-01 # MO Center= -6.5D-01, -2.2D-02, 4.3D-01, r^2= 2.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.265104 1 O pz 10 -0.236099 1 O s # 76 0.227135 3 Cl pz 13 0.206583 1 O pz # 5 0.185339 1 O pz 6 -0.159650 1 O s # 7 0.151377 1 O px 38 -0.151440 2 C pz # # Vector 15 Occ=2.000000D+00 E=-3.279201D-01 # MO Center= -3.7D-01, -2.3D-03, 4.4D-02, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.384730 3 Cl py 8 -0.321657 1 O py # 12 -0.289948 1 O py 78 0.243309 3 Cl py # 66 -0.239988 3 Cl py 4 -0.220991 1 O py # 72 0.181438 3 Cl py # # Vector 16 Occ=2.000000D+00 E=-3.194719D-01 # MO Center= 5.8D-01, 3.9D-02, -7.6D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.520847 3 Cl px 77 0.337702 3 Cl px # 65 -0.322610 3 Cl px 71 0.243754 3 Cl px # 76 0.195093 3 Cl pz 43 -0.168343 2 C s # # Vector 17 Occ=2.000000D+00 E=-2.964624D-01 # MO Center= -4.6D-02, -4.4D-03, 8.4D-02, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.398142 3 Cl py 78 0.274156 3 Cl py # 8 0.253976 1 O py 66 -0.244355 3 Cl py # 12 0.238232 1 O py 72 0.185588 3 Cl py # 4 0.174673 1 O py # # Vector 18 Occ=0.000000D+00 E=-2.441167D-02 # MO Center= -7.4D-01, -1.1D-01, 2.2D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.507158 2 C s 80 -1.346632 3 Cl s # 109 -1.006924 5 H s 119 -1.006921 6 H s # 99 -0.775825 4 H s 39 0.669750 2 C s # 98 -0.405826 4 H s 83 -0.379376 3 Cl pz # 46 -0.364288 2 C pz 108 -0.322260 5 H s # # Vector 19 Occ=0.000000D+00 E= 4.959108D-03 # MO Center= -3.7D-01, -4.0D-02, 7.8D-01, r^2= 9.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 2.395488 2 C s 80 -1.826201 3 Cl s # 99 1.295033 4 H s 46 -0.875475 2 C pz # 109 -0.809790 5 H s 119 -0.809794 6 H s # 83 -0.800685 3 Cl pz 14 -0.552491 1 O s # 39 0.439499 2 C s 98 0.408842 4 H s # # Vector 20 Occ=0.000000D+00 E= 1.332962D-02 # MO Center= 1.1D+00, -1.0D-03, 2.0D-02, r^2= 1.0D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 1.791820 3 Cl s 109 -1.463585 5 H s # 119 -1.463595 6 H s 46 1.429396 2 C pz # 83 0.918538 3 Cl pz 43 0.707046 2 C s # 14 -0.533078 1 O s 81 -0.411708 3 Cl px # 99 0.385823 4 H s 63 0.263865 3 Cl s # # Vector 21 Occ=0.000000D+00 E= 2.239708D-02 # MO Center= 8.9D-01, -8.7D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.572514 5 H s 119 -3.572507 6 H s # 45 1.676863 2 C py 16 -0.238694 1 O py # 82 -0.228224 3 Cl py 108 0.204346 5 H s # 118 -0.204345 6 H s 41 0.168444 2 C py # # Vector 22 Occ=0.000000D+00 E= 5.143015D-02 # MO Center= -1.9D-01, -3.4D-02, 6.5D-01, r^2= 9.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.185308 2 C s 80 -3.113965 3 Cl s # 46 -2.224911 2 C pz 14 -1.239697 1 O s # 83 -0.885076 3 Cl pz 44 -0.545850 2 C px # 39 -0.491263 2 C s 79 0.485541 3 Cl pz # 17 0.462906 1 O pz 98 -0.447733 4 H s # # Vector 23 Occ=0.000000D+00 E= 7.573404D-02 # MO Center= -9.0D-01, -8.5D-02, 1.6D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 44 3.371667 2 C px 99 3.381287 4 H s # 80 -2.031128 3 Cl s 14 1.784635 1 O s # 46 -1.349514 2 C pz 109 -1.065046 5 H s # 119 -1.065045 6 H s 39 -0.954305 2 C s # 83 -0.577764 3 Cl pz 15 0.474023 1 O px # # Vector 24 Occ=0.000000D+00 E= 8.190189D-02 # MO Center= 6.8D-01, 3.4D-02, -6.5D-01, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 7.666911 2 C s 109 -2.341339 5 H s # 119 -2.341338 6 H s 83 -1.676563 3 Cl pz # 14 -1.291453 1 O s 46 1.172981 2 C pz # 98 0.958348 4 H s 108 -0.833155 5 H s # 118 -0.833158 6 H s 79 0.767684 3 Cl pz # # Vector 25 Occ=0.000000D+00 E= 9.284042D-02 # MO Center= 6.1D-01, 5.3D-02, -1.0D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 81 1.767150 3 Cl px 43 1.607820 2 C s # 98 0.846089 4 H s 44 -0.823161 2 C px # 83 0.777355 3 Cl pz 14 -0.713173 1 O s # 39 -0.657263 2 C s 77 -0.521977 3 Cl px # 109 -0.517085 5 H s 119 -0.517072 6 H s # # Vector 26 Occ=0.000000D+00 E= 9.707159D-02 # MO Center= 7.1D-01, 5.8D-02, -1.1D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 2.072679 3 Cl py 45 -0.841331 2 C py # 78 -0.726420 3 Cl py 109 0.516018 5 H s # 119 -0.516019 6 H s # # Vector 27 Occ=0.000000D+00 E= 1.113507D-01 # MO Center= 8.0D-01, -6.7D-02, 1.3D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 13.115242 2 C s 109 -3.583316 5 H s # 119 -3.583253 6 H s 80 -3.498458 3 Cl s # 14 -2.300127 1 O s 44 1.586717 2 C px # 64 -1.059973 3 Cl s 98 0.768971 4 H s # 108 -0.753901 5 H s 118 -0.753888 6 H s # # Vector 28 Occ=0.000000D+00 E= 1.150935D-01 # MO Center= -2.5D-01, -3.7D-02, 7.2D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 5.975697 5 H s 119 -5.975734 6 H s # 45 5.839043 2 C py 108 1.156266 5 H s # 118 -1.156278 6 H s 82 -0.889710 3 Cl py # 16 -0.371303 1 O py 46 0.303596 2 C pz # 78 -0.195032 3 Cl py # # Vector 29 Occ=0.000000D+00 E= 1.523559D-01 # MO Center= -2.1D-01, -1.7D-02, 3.3D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 12.645109 2 C s 80 -9.556096 3 Cl s # 83 -3.521632 3 Cl pz 46 -2.375321 2 C pz # 64 2.332795 3 Cl s 109 -2.139531 5 H s # 119 -2.139570 6 H s 98 -1.910998 4 H s # 44 1.499277 2 C px 81 1.483736 3 Cl px # # Vector 30 Occ=0.000000D+00 E= 1.547481D-01 # MO Center= -5.2D-01, -6.5D-02, 1.2D+00, r^2= 9.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 8.680088 2 C s 80 -7.666698 3 Cl s # 39 4.193410 2 C s 83 -2.404766 3 Cl pz # 46 -2.114430 2 C pz 44 1.832042 2 C px # 64 1.572240 3 Cl s 15 -1.400733 1 O px # 10 -1.307943 1 O s 14 -1.290286 1 O s # # Vector 31 Occ=0.000000D+00 E= 1.589896D-01 # MO Center= 5.1D-01, -7.2D-02, 1.4D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 2.766492 5 H s 119 -2.766467 6 H s # 108 -2.305401 5 H s 118 2.305355 6 H s # 41 -1.582124 2 C py 45 0.637265 2 C py # 107 -0.348236 5 H s 117 0.348231 6 H s # 37 -0.324226 2 C py 12 0.235202 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.887291D-01 # MO Center= -3.8D-01, -3.8D-02, 7.4D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 9.951266 3 Cl s 46 4.794099 2 C pz # 43 -3.891886 2 C s 83 3.275664 3 Cl pz # 39 2.824556 2 C s 64 -2.647392 3 Cl s # 98 -2.164438 4 H s 109 -1.456657 5 H s # 119 -1.456626 6 H s 15 -1.392366 1 O px # # Vector 33 Occ=0.000000D+00 E= 1.940809D-01 # MO Center= -6.8D-01, -2.7D-02, 5.1D-01, r^2= 8.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.702597 2 C s 80 -6.844341 3 Cl s # 39 3.941985 2 C s 14 -3.746995 1 O s # 108 -2.588964 5 H s 118 -2.588954 6 H s # 81 1.985494 3 Cl px 99 -1.986588 4 H s # 44 -1.760997 2 C px 83 -1.490390 3 Cl pz # # Vector 34 Occ=0.000000D+00 E= 2.430339D-01 # MO Center= -8.3D-01, -2.9D-02, 5.7D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.578078 2 C py 109 4.353853 5 H s # 119 -4.353782 6 H s 16 -2.551763 1 O py # 108 1.295019 5 H s 118 -1.294922 6 H s # 41 1.235669 2 C py 82 -1.017924 3 Cl py # 12 0.495549 1 O py 107 0.488223 5 H s # # Vector 35 Occ=0.000000D+00 E= 2.517023D-01 # MO Center= -4.6D-01, -5.7D-02, 1.1D+00, r^2= 9.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.980666 2 C s 80 -9.125030 3 Cl s # 44 3.715696 2 C px 108 -3.247943 5 H s # 118 -3.247982 6 H s 14 2.925774 1 O s # 46 -2.595809 2 C pz 109 -2.579326 5 H s # 119 -2.579439 6 H s 83 -2.365221 3 Cl pz # # Vector 36 Occ=0.000000D+00 E= 2.653277D-01 # MO Center= -1.1D+00, 7.3D-04, -1.4D-02, r^2= 7.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 5.567612 3 Cl s 98 -5.323753 4 H s # 17 4.236386 1 O pz 14 3.025729 1 O s # 15 -2.144273 1 O px 39 2.098003 2 C s # 46 2.003535 2 C pz 83 1.695343 3 Cl pz # 64 -1.464783 3 Cl s 99 -1.303175 4 H s # # Vector 37 Occ=0.000000D+00 E= 3.158511D-01 # MO Center= -9.9D-01, -3.5D-02, 6.7D-01, r^2= 8.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 16.201524 2 C s 14 -13.741203 1 O s # 80 -6.496193 3 Cl s 39 6.237014 2 C s # 98 4.371768 4 H s 17 -2.059427 1 O pz # 15 -1.963075 1 O px 46 -1.877691 2 C pz # 40 -1.856957 2 C px 109 -1.739733 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.775843D-01 # MO Center= 2.8D-01, -1.5D-03, 2.9D-02, r^2= 5.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.219517 2 C py 109 2.572435 5 H s # 119 -2.572430 6 H s 108 2.117067 5 H s # 118 -2.117072 6 H s 16 -1.210924 1 O py # 82 -1.206488 3 Cl py 94 -0.794750 3 Cl dyz # 107 -0.604952 5 H s 117 0.604955 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.968761D-01 # MO Center= 6.1D-01, 2.9D-02, -5.6D-01, r^2= 7.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.424630 2 C s 80 -4.646342 3 Cl s # 83 -2.793415 3 Cl pz 64 2.306505 3 Cl s # 79 2.186950 3 Cl pz 14 -1.972125 1 O s # 108 -1.613230 5 H s 118 -1.613221 6 H s # 109 -1.367535 5 H s 119 -1.367522 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.354296D-01 # MO Center= 4.8D-01, 2.8D-02, -5.3D-01, r^2= 5.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 7.207877 2 C s 43 3.467436 2 C s # 35 -2.344573 2 C s 98 -1.976040 4 H s # 77 1.583109 3 Cl px 108 -1.544901 5 H s # 118 -1.544892 6 H s 80 -1.518322 3 Cl s # 56 -1.356786 2 C dyy 81 -1.204441 3 Cl px # # Vector 41 Occ=0.000000D+00 E= 4.385151D-01 # MO Center= 1.2D-01, -8.2D-03, 1.6D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.460218 2 C s 80 -6.920527 3 Cl s # 14 -6.089936 1 O s 39 5.723266 2 C s # 98 4.914689 4 H s 42 -2.800562 2 C pz # 79 -2.765546 3 Cl pz 17 -2.665312 1 O pz # 35 -1.738660 2 C s 64 -1.550337 3 Cl s # # Vector 42 Occ=0.000000D+00 E= 4.515293D-01 # MO Center= 5.1D-01, 2.5D-02, -4.9D-01, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.233689 3 Cl dxy 45 0.646408 2 C py # 78 0.647211 3 Cl py 41 -0.639089 2 C py # 82 -0.555910 3 Cl py 94 0.483666 3 Cl dyz # 108 0.336684 5 H s 118 -0.336707 6 H s # 85 0.309386 3 Cl dxy 109 0.310518 5 H s # # Vector 43 Occ=0.000000D+00 E= 4.585566D-01 # MO Center= 3.6D-01, 1.4D-02, -2.6D-01, r^2= 4.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 4.881556 2 C s 43 2.550528 2 C s # 14 -2.143931 1 O s 40 -1.811458 2 C px # 10 -1.676307 1 O s 35 -1.383475 2 C s # 80 -1.112478 3 Cl s 17 -0.918522 1 O pz # 58 -0.817806 2 C dzz 15 -0.708295 1 O px # # Vector 44 Occ=0.000000D+00 E= 4.611143D-01 # MO Center= 5.8D-01, 3.6D-02, -7.0D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.168819 3 Cl py 108 -1.317791 5 H s # 118 1.317793 6 H s 82 -1.193255 3 Cl py # 41 -1.169382 2 C py 45 -0.970773 2 C py # 75 -0.921690 3 Cl py 109 -0.892717 5 H s # 119 0.892714 6 H s 54 -0.497312 2 C dxy # # Vector 45 Occ=0.000000D+00 E= 4.962959D-01 # MO Center= -2.9D-01, -5.2D-03, 1.0D-01, r^2= 6.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -3.578168 4 H s 43 3.343193 2 C s # 64 3.115137 3 Cl s 39 2.979998 2 C s # 80 -2.472020 3 Cl s 40 1.895460 2 C px # 10 1.813860 1 O s 17 1.604034 1 O pz # 77 -1.535781 3 Cl px 14 1.298960 1 O s # # Vector 46 Occ=0.000000D+00 E= 5.082361D-01 # MO Center= 2.9D-01, -3.9D-02, 7.4D-01, r^2= 4.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 108 1.875852 5 H s 118 -1.875927 6 H s # 109 -1.128214 5 H s 119 1.128375 6 H s # 78 0.869105 3 Cl py 41 0.832150 2 C py # 82 -0.730567 3 Cl py 91 -0.534182 3 Cl dxy # 54 0.451388 2 C dxy 75 -0.387233 3 Cl py # # # center of mass # -------------- # x = 0.02612032 y = 0.00700391 z = -0.13469185 # # moments of inertia (a.u.) # ------------------ # 183.905651522042 -6.945976928049 133.589169460839 # -6.945976928049 345.929457238188 8.940958570289 # 133.589169460839 8.940958570289 174.438654666613 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.083331 0.264945 0.264945 -0.446559 # 1 0 1 0 -0.062076 -0.022499 -0.022499 -0.017079 # 1 0 0 1 1.193809 0.432543 0.432543 0.328723 # # 2 2 0 0 -19.669964 -54.379051 -54.379051 89.088137 # 2 1 1 0 0.078066 -1.750028 -1.750028 3.578121 # 2 1 0 1 -1.501240 33.657584 33.657584 -68.816407 # 2 0 2 0 -19.028728 -12.489279 -12.489279 5.949830 # 2 0 1 1 -0.204399 2.319951 2.319951 -4.844302 # 2 0 0 2 -15.108461 -56.986769 -56.986769 98.865077 # # Line search: # step= 1.00 grad=-1.3D-03 hess= 5.1D-04 energy= -575.396059 mode=downhill # new step= 1.23 predicted energy= -575.396085 # # -------- # Step 1 # -------- # # # Geometry "geometry" -> "geometry" # --------------------------------- # # Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) # # No. Tag Charge X Y Z # ---- ---------------- ---------- -------------- -------------- -------------- # 1 O 8.0000 -1.35404291 -0.03986538 0.76673139 # 2 C 6.0000 0.06056311 -0.04151215 0.79837643 # 3 Cl 17.0000 0.64312204 0.04566970 -0.87833397 # 4 H 1.0000 -1.67365980 -0.08674405 1.66826210 # 5 H 1.0000 0.46000888 -0.95743686 1.23088015 # 6 H 1.0000 0.46001221 0.82461580 1.32353860 # # Atomic Mass # ----------- # # O 15.994910 # C 12.000000 # Cl 34.968850 # H 1.007825 # # # Effective nuclear repulsion energy (a.u.) 103.1102255629 # # Nuclear Dipole moment (a.u.) # ---------------------------- # X Y Z # ---------------- ---------------- ---------------- # -0.5471299172 -0.0211199063 0.4065048132 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Loading old vectors from job with title : # #swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # Time after variat. SCF: 4.4 # Time prior to 1st pass: 4.4 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45870620 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # d= 0,ls=0.0,diis 1 -575.3960710912 -6.79D+02 9.20D-05 1.24D-04 4.5 # d= 0,ls=0.0,diis 2 -575.3960872416 -1.62D-05 1.62D-05 4.43D-06 4.7 # d= 0,ls=0.0,diis 3 -575.3960870066 2.35D-07 9.09D-06 7.99D-06 4.8 # # # Total DFT energy = -575.396087006626 # One electron energy = -996.935983367791 # Coulomb energy = 361.814761970207 # Exchange-Corr. energy = -43.385091171901 # Nuclear repulsion energy = 103.110225562860 # # Numeric. integr. density = 33.999999865560 # # Total iterative time = 0.4s # # # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.219049D+00 # MO Center= 6.4D-01, 4.6D-02, -8.8D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232301 3 Cl py 69 0.333109 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.061452D+00 # MO Center= -1.1D+00, -4.6D-02, 8.9D-01, r^2= 6.5D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.511374 1 O s 10 0.309109 1 O s # 2 -0.170925 1 O s 35 0.160709 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.568873D-01 # MO Center= 3.9D-01, 1.8D-02, -3.4D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.612641 3 Cl s 62 -0.342616 3 Cl s # 64 0.233979 3 Cl s 35 0.203398 2 C s # 61 -0.189104 3 Cl s # # Vector 10 Occ=2.000000D+00 E=-6.752642D-01 # MO Center= -1.1D-02, -2.7D-02, 5.1D-01, r^2= 2.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.409231 2 C s 63 -0.360584 3 Cl s # 62 0.200188 3 Cl s 64 -0.174881 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.556194D-01 # MO Center= -7.0D-01, -4.7D-02, 9.1D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.221466 1 O pz 7 -0.190749 1 O px # 97 0.180930 4 H s 36 0.177575 2 C px # 5 0.154777 1 O pz # # Vector 12 Occ=2.000000D+00 E=-4.983701D-01 # MO Center= 3.6D-03, -4.4D-02, 8.4D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.283106 2 C py 33 0.199558 2 C py # 107 -0.168592 5 H s 117 0.168592 6 H s # 41 0.156476 2 C py 8 0.154755 1 O py # # Vector 13 Occ=2.000000D+00 E=-4.505281D-01 # MO Center= -1.7D-01, -5.2D-04, 1.0D-02, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.319953 3 Cl pz 67 -0.210340 3 Cl pz # 7 -0.208181 1 O px 64 -0.190439 3 Cl s # 38 -0.187904 2 C pz 11 -0.157910 1 O px # 36 0.158285 2 C px 73 0.154980 3 Cl pz # # Vector 14 Occ=2.000000D+00 E=-3.801721D-01 # MO Center= -6.4D-01, -2.2D-02, 4.2D-01, r^2= 2.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.264956 1 O pz 10 -0.235996 1 O s # 76 0.231251 3 Cl pz 13 0.206273 1 O pz # 5 0.185307 1 O pz 6 -0.159184 1 O s # 38 -0.152712 2 C pz # # Vector 15 Occ=2.000000D+00 E=-3.279696D-01 # MO Center= -4.0D-01, -3.7D-03, 7.1D-02, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.378132 3 Cl py 8 -0.325728 1 O py # 12 -0.293696 1 O py 78 0.239008 3 Cl py # 66 -0.235936 3 Cl py 4 -0.223786 1 O py # 72 0.178357 3 Cl py # # Vector 16 Occ=2.000000D+00 E=-3.191019D-01 # MO Center= 5.8D-01, 3.9D-02, -7.6D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.521559 3 Cl px 77 0.338307 3 Cl px # 65 -0.323056 3 Cl px 71 0.244081 3 Cl px # 76 0.193975 3 Cl pz 43 -0.168843 2 C s # # Vector 17 Occ=2.000000D+00 E=-2.966624D-01 # MO Center= -2.1D-02, -3.0D-03, 5.8D-02, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.404509 3 Cl py 78 0.278283 3 Cl py # 8 0.248665 1 O py 66 -0.248339 3 Cl py # 12 0.233188 1 O py 72 0.188588 3 Cl py # 4 0.171013 1 O py # # Vector 18 Occ=0.000000D+00 E=-2.426801D-02 # MO Center= -7.4D-01, -1.1D-01, 2.2D+00, r^2= 8.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.524146 2 C s 80 -1.358886 3 Cl s # 109 -1.010592 5 H s 119 -1.010586 6 H s # 99 -0.774856 4 H s 39 0.669992 2 C s # 98 -0.399506 4 H s 83 -0.384136 3 Cl pz # 46 -0.375298 2 C pz 108 -0.322186 5 H s # # Vector 19 Occ=0.000000D+00 E= 4.713901D-03 # MO Center= -3.8D-01, -4.0D-02, 7.7D-01, r^2= 9.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 2.344182 2 C s 80 -1.807826 3 Cl s # 99 1.289320 4 H s 46 -0.875516 2 C pz # 83 -0.796372 3 Cl pz 109 -0.788943 5 H s # 119 -0.788953 6 H s 14 -0.550597 1 O s # 39 0.432602 2 C s 98 0.411589 4 H s # # Vector 20 Occ=0.000000D+00 E= 1.310369D-02 # MO Center= 1.1D+00, -2.6D-03, 4.9D-02, r^2= 1.0D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 1.738425 3 Cl s 109 -1.473220 5 H s # 119 -1.473225 6 H s 46 1.402273 2 C pz # 83 0.898381 3 Cl pz 43 0.781956 2 C s # 14 -0.541514 1 O s 81 -0.401587 3 Cl px # 99 0.390522 4 H s 39 0.262910 2 C s # # Vector 21 Occ=0.000000D+00 E= 2.253927D-02 # MO Center= 9.0D-01, -8.7D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.570745 5 H s 119 -3.570746 6 H s # 45 1.665982 2 C py 16 -0.238503 1 O py # 82 -0.221789 3 Cl py 108 0.200672 5 H s # 118 -0.200671 6 H s 41 0.167432 2 C py # # Vector 22 Occ=0.000000D+00 E= 5.144913D-02 # MO Center= -1.9D-01, -3.4D-02, 6.5D-01, r^2= 9.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.216420 2 C s 80 -3.126357 3 Cl s # 46 -2.231662 2 C pz 14 -1.240653 1 O s # 83 -0.900594 3 Cl pz 44 -0.540666 2 C px # 79 0.487539 3 Cl pz 39 -0.479165 2 C s # 17 0.460611 1 O pz 98 -0.449386 4 H s # # Vector 23 Occ=0.000000D+00 E= 7.569320D-02 # MO Center= -9.0D-01, -8.5D-02, 1.6D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 44 3.378414 2 C px 99 3.371595 4 H s # 80 -2.028883 3 Cl s 14 1.781063 1 O s # 46 -1.341607 2 C pz 109 -1.081918 5 H s # 119 -1.081918 6 H s 39 -0.950450 2 C s # 83 -0.571288 3 Cl pz 43 0.483974 2 C s # # Vector 24 Occ=0.000000D+00 E= 8.194633D-02 # MO Center= 6.9D-01, 3.6D-02, -6.8D-01, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 7.577859 2 C s 109 -2.315936 5 H s # 119 -2.315937 6 H s 83 -1.686276 3 Cl pz # 14 -1.256710 1 O s 46 1.150633 2 C pz # 98 0.954086 4 H s 108 -0.831085 5 H s # 118 -0.831086 6 H s 79 0.767565 3 Cl pz # # Vector 25 Occ=0.000000D+00 E= 9.297106D-02 # MO Center= 6.1D-01, 5.3D-02, -1.0D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 81 1.774014 3 Cl px 43 1.597603 2 C s # 98 0.856970 4 H s 44 -0.841492 2 C px # 83 0.773759 3 Cl pz 14 -0.728965 1 O s # 39 -0.643442 2 C s 77 -0.523720 3 Cl px # 109 -0.505735 5 H s 119 -0.505717 6 H s # # Vector 26 Occ=0.000000D+00 E= 9.717708D-02 # MO Center= 7.1D-01, 5.8D-02, -1.1D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 2.078438 3 Cl py 45 -0.879592 2 C py # 78 -0.725357 3 Cl py 109 0.479978 5 H s # 119 -0.479981 6 H s # # Vector 27 Occ=0.000000D+00 E= 1.112406D-01 # MO Center= 7.9D-01, -6.8D-02, 1.3D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 13.237599 2 C s 109 -3.617905 5 H s # 119 -3.617841 6 H s 80 -3.504883 3 Cl s # 14 -2.336059 1 O s 44 1.581840 2 C px # 64 -1.058969 3 Cl s 98 0.783887 4 H s # 108 -0.755785 5 H s 118 -0.755779 6 H s # # Vector 28 Occ=0.000000D+00 E= 1.146998D-01 # MO Center= -2.5D-01, -3.8D-02, 7.3D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 5.967623 5 H s 119 -5.967675 6 H s # 45 5.810785 2 C py 108 1.157663 5 H s # 118 -1.157677 6 H s 82 -0.859436 3 Cl py # 16 -0.373762 1 O py 46 0.302134 2 C pz # 78 -0.200588 3 Cl py # # Vector 29 Occ=0.000000D+00 E= 1.526343D-01 # MO Center= -2.2D-01, -1.7D-02, 3.2D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 12.546791 2 C s 80 -9.542805 3 Cl s # 83 -3.518392 3 Cl pz 46 -2.398116 2 C pz # 64 2.344590 3 Cl s 109 -2.103453 5 H s # 119 -2.103442 6 H s 98 -1.905502 4 H s # 81 1.498768 3 Cl px 44 1.464816 2 C px # # Vector 30 Occ=0.000000D+00 E= 1.543337D-01 # MO Center= -5.2D-01, -6.5D-02, 1.2D+00, r^2= 9.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 8.803426 2 C s 80 -7.713258 3 Cl s # 39 4.165215 2 C s 83 -2.423178 3 Cl pz # 46 -2.129782 2 C pz 44 1.869826 2 C px # 64 1.569864 3 Cl s 15 -1.398036 1 O px # 10 -1.308655 1 O s 14 -1.270256 1 O s # # Vector 31 Occ=0.000000D+00 E= 1.593480D-01 # MO Center= 5.2D-01, -7.2D-02, 1.4D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 2.789600 5 H s 119 -2.789623 6 H s # 108 -2.304472 5 H s 118 2.304436 6 H s # 41 -1.578480 2 C py 45 0.659122 2 C py # 107 -0.346270 5 H s 117 0.346269 6 H s # 37 -0.324475 2 C py 12 0.236389 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.887259D-01 # MO Center= -3.8D-01, -3.9D-02, 7.4D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 9.874198 3 Cl s 46 4.748749 2 C pz # 43 -3.874101 2 C s 83 3.258531 3 Cl pz # 39 2.792545 2 C s 64 -2.639192 3 Cl s # 98 -2.195794 4 H s 109 -1.464502 5 H s # 119 -1.464476 6 H s 15 -1.392186 1 O px # # Vector 33 Occ=0.000000D+00 E= 1.945899D-01 # MO Center= -6.8D-01, -2.7D-02, 5.2D-01, r^2= 8.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.712953 2 C s 80 -6.836231 3 Cl s # 39 3.993759 2 C s 14 -3.738896 1 O s # 108 -2.613299 5 H s 118 -2.613303 6 H s # 99 -1.984644 4 H s 81 1.967082 3 Cl px # 44 -1.721056 2 C px 83 -1.485355 3 Cl pz # # Vector 34 Occ=0.000000D+00 E= 2.440123D-01 # MO Center= -8.5D-01, -3.0D-02, 5.7D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.598705 2 C py 109 4.378391 5 H s # 119 -4.378341 6 H s 16 -2.565495 1 O py # 108 1.317276 5 H s 118 -1.317204 6 H s # 41 1.249144 2 C py 82 -1.007704 3 Cl py # 12 0.496173 1 O py 107 0.491426 5 H s # # Vector 35 Occ=0.000000D+00 E= 2.511082D-01 # MO Center= -4.5D-01, -5.7D-02, 1.1D+00, r^2= 9.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.942355 2 C s 80 -9.051270 3 Cl s # 44 3.738544 2 C px 108 -3.248322 5 H s # 118 -3.248362 6 H s 14 2.928121 1 O s # 46 -2.603013 2 C pz 109 -2.586504 5 H s # 119 -2.586610 6 H s 83 -2.337679 3 Cl pz # # Vector 36 Occ=0.000000D+00 E= 2.657994D-01 # MO Center= -1.1D+00, 1.2D-03, -2.4D-02, r^2= 7.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 5.645235 3 Cl s 98 -5.337665 4 H s # 17 4.237200 1 O pz 14 3.003308 1 O s # 15 -2.205798 1 O px 39 2.108613 2 C s # 46 1.999282 2 C pz 83 1.722356 3 Cl pz # 64 -1.451810 3 Cl s 99 -1.305845 4 H s # # Vector 37 Occ=0.000000D+00 E= 3.159318D-01 # MO Center= -9.9D-01, -3.5D-02, 6.8D-01, r^2= 8.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 16.292760 2 C s 14 -13.817321 1 O s # 80 -6.553331 3 Cl s 39 6.251590 2 C s # 98 4.436964 4 H s 17 -2.104633 1 O pz # 15 -1.948701 1 O px 46 -1.904495 2 C pz # 40 -1.843543 2 C px 109 -1.745749 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.772477D-01 # MO Center= 2.8D-01, -1.5D-03, 3.0D-02, r^2= 5.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.175015 2 C py 109 2.549283 5 H s # 119 -2.549292 6 H s 108 2.103790 5 H s # 118 -2.103801 6 H s 16 -1.206241 1 O py # 82 -1.185060 3 Cl py 94 -0.796760 3 Cl dyz # 107 -0.599306 5 H s 117 0.599311 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.971944D-01 # MO Center= 6.2D-01, 3.0D-02, -5.7D-01, r^2= 7.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.483685 2 C s 80 -4.665064 3 Cl s # 83 -2.802463 3 Cl pz 64 2.302942 3 Cl s # 79 2.199267 3 Cl pz 14 -1.930384 1 O s # 108 -1.625976 5 H s 118 -1.625962 6 H s # 109 -1.388307 5 H s 119 -1.388291 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.355191D-01 # MO Center= 4.7D-01, 2.8D-02, -5.3D-01, r^2= 5.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 7.123506 2 C s 43 3.467561 2 C s # 35 -2.317678 2 C s 98 -1.998970 4 H s # 77 1.569947 3 Cl px 108 -1.547708 5 H s # 118 -1.547698 6 H s 80 -1.470031 3 Cl s # 56 -1.340722 2 C dyy 17 1.212166 1 O pz # # Vector 41 Occ=0.000000D+00 E= 4.386959D-01 # MO Center= 1.3D-01, -8.5D-03, 1.6D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.603861 2 C s 80 -6.957724 3 Cl s # 14 -6.118401 1 O s 39 5.765370 2 C s # 98 4.907025 4 H s 42 -2.796692 2 C pz # 79 -2.755367 3 Cl pz 17 -2.670481 1 O pz # 35 -1.749792 2 C s 64 -1.523021 3 Cl s # # Vector 42 Occ=0.000000D+00 E= 4.516711D-01 # MO Center= 5.0D-01, 2.5D-02, -4.7D-01, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.227853 3 Cl dxy 45 0.674109 2 C py # 41 -0.653138 2 C py 78 0.643251 3 Cl py # 82 -0.557895 3 Cl py 94 0.487892 3 Cl dyz # 108 0.352297 5 H s 118 -0.352323 6 H s # 109 0.327592 5 H s 119 -0.327633 6 H s # # Vector 43 Occ=0.000000D+00 E= 4.589981D-01 # MO Center= 3.6D-01, 1.3D-02, -2.5D-01, r^2= 4.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 4.888008 2 C s 43 2.539068 2 C s # 14 -2.201963 1 O s 40 -1.828300 2 C px # 10 -1.683016 1 O s 35 -1.385929 2 C s # 80 -1.088087 3 Cl s 17 -0.939180 1 O pz # 58 -0.819065 2 C dzz 15 -0.713208 1 O px # # Vector 44 Occ=0.000000D+00 E= 4.613957D-01 # MO Center= 5.8D-01, 3.6D-02, -7.0D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.167639 3 Cl py 108 -1.319205 5 H s # 118 1.319194 6 H s 82 -1.196416 3 Cl py # 41 -1.170168 2 C py 45 -0.969588 2 C py # 75 -0.921486 3 Cl py 109 -0.893595 5 H s # 119 0.893601 6 H s 54 -0.501619 2 C dxy # # Vector 45 Occ=0.000000D+00 E= 4.966570D-01 # MO Center= -2.8D-01, -4.6D-03, 8.9D-02, r^2= 6.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -3.596104 4 H s 43 3.329659 2 C s # 64 3.015949 3 Cl s 39 2.824512 2 C s # 80 -2.391647 3 Cl s 40 1.930316 2 C px # 10 1.815886 1 O s 17 1.632371 1 O pz # 77 -1.555873 3 Cl px 14 1.399707 1 O s # # Vector 46 Occ=0.000000D+00 E= 5.074625D-01 # MO Center= 2.8D-01, -3.8D-02, 7.2D-01, r^2= 4.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 108 1.836676 5 H s 118 -1.836677 6 H s # 109 -1.074609 5 H s 119 1.074633 6 H s # 78 0.877927 3 Cl py 41 0.743922 2 C py # 82 -0.737852 3 Cl py 91 -0.553344 3 Cl dxy # 54 0.437449 2 C dxy 75 -0.386707 3 Cl py # # # center of mass # -------------- # x = 0.02287197 y = 0.00687148 z = -0.13214285 # # moments of inertia (a.u.) # ------------------ # 184.048545364511 -6.935512287911 133.387806119109 # -6.935512287911 345.953199861427 8.949620282690 # 133.387806119109 8.949620282690 174.295645949128 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.078629 0.312879 0.312879 -0.547130 # 1 0 1 0 -0.062334 -0.020607 -0.020607 -0.021120 # 1 0 0 1 1.198780 0.396138 0.396138 0.406505 # # 2 2 0 0 -19.628797 -54.354717 -54.354717 89.080638 # 2 1 1 0 0.077992 -1.746795 -1.746795 3.571582 # 2 1 0 1 -1.499784 33.595389 33.595389 -68.690561 # 2 0 2 0 -19.030479 -12.484065 -12.484065 5.937651 # 2 0 1 1 -0.203668 2.321309 2.321309 -4.846286 # 2 0 0 2 -15.124206 -57.007709 -57.007709 98.891213 # # # # NWChem DFT Gradient Module # -------------------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # charge = 0.00 # wavefunction = closed shell # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.558770 -0.075335 1.448912 -0.008059 -0.000243 0.004677 # 2 C 0.114448 -0.078447 1.508713 0.007385 0.000348 -0.006676 # 3 Cl 1.215324 0.086303 -1.659811 -0.002252 -0.000263 0.005065 # 4 H -3.162758 -0.163922 3.152558 0.002111 0.000272 -0.005222 # 5 H 0.869291 -1.809293 2.326026 0.000407 0.000835 0.001125 # 6 H 0.869297 1.558298 2.501125 0.000407 -0.000948 0.001032 # # ---------------------------------------- # | Time | 1-e(secs) | 2-e(secs) | # ---------------------------------------- # | CPU | 0.00 | 0.62 | # ---------------------------------------- # | WALL | 0.00 | 0.85 | # ---------------------------------------- # # Step Energy Delta E Gmax Grms Xrms Xmax Walltime # ---- ---------------- -------- -------- -------- -------- -------- -------- #@ 1 -575.39608701 -7.7D-04 0.00596 0.00258 0.02936 0.06790 26.7 # # # # # Z-matrix (autoz) # -------- # # Units are Angstrom for bonds and degrees for angles # # Type Name I J K L M Value Gradient # ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- # 1 Stretch 1 2 1.41496 0.00596 # 2 Stretch 1 4 0.95766 -0.00563 # 3 Stretch 2 3 1.77717 -0.00553 # 4 Stretch 2 5 1.08882 -0.00011 # 5 Stretch 2 6 1.08882 -0.00011 # 6 Bend 1 2 3 107.85215 -0.00040 # 7 Bend 1 2 5 112.12516 0.00024 # 8 Bend 1 2 6 112.12527 0.00024 # 9 Bend 2 1 4 108.21320 -0.00023 # 10 Bend 3 2 5 107.20412 0.00041 # 11 Bend 3 2 6 107.20404 0.00041 # 12 Bend 5 2 6 110.05858 -0.00087 # 13 Torsion 3 2 1 4 179.99982 0.00000 # 14 Torsion 4 1 2 5 62.20007 -0.00039 # 15 Torsion 4 1 2 6 -62.20048 0.00039 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Loading old vectors from job with title : # #swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # Time after variat. SCF: 5.7 # Time prior to 1st pass: 5.7 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45870620 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # d= 0,ls=0.0,diis 1 -575.3961941377 -6.78D+02 2.02D-04 6.65D-04 5.8 # d= 0,ls=0.0,diis 2 -575.3962893435 -9.52D-05 5.85D-05 2.36D-05 6.0 # d= 0,ls=0.0,diis 3 -575.3962896169 -2.73D-07 3.05D-05 2.24D-05 6.1 # d= 0,ls=0.0,diis 4 -575.3962923161 -2.70D-06 5.51D-06 1.97D-06 6.2 # d= 0,ls=0.0,diis 5 -575.3962925166 -2.01D-07 1.15D-06 2.84D-08 6.4 # # # Total DFT energy = -575.396292516632 # One electron energy = -996.685294606429 # Coulomb energy = 361.696162839531 # Exchange-Corr. energy = -43.383482573312 # Nuclear repulsion energy = 102.976321823578 # # Numeric. integr. density = 34.000000059987 # # Total iterative time = 0.7s # # # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.217746D+00 # MO Center= 6.5D-01, 4.6D-02, -8.8D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232304 3 Cl py 69 0.333111 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.063392D+00 # MO Center= -1.1D+00, -4.6D-02, 8.9D-01, r^2= 6.5D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.511720 1 O s 10 0.308093 1 O s # 2 -0.170956 1 O s 35 0.161878 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.538839D-01 # MO Center= 4.0D-01, 1.8D-02, -3.5D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.613433 3 Cl s 62 -0.343051 3 Cl s # 64 0.234741 3 Cl s 35 0.203193 2 C s # 61 -0.189447 3 Cl s # # Vector 10 Occ=2.000000D+00 E=-6.755960D-01 # MO Center= -2.5D-02, -2.7D-02, 5.1D-01, r^2= 2.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.408629 2 C s 63 -0.359788 3 Cl s # 62 0.199889 3 Cl s 64 -0.174607 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.569304D-01 # MO Center= -6.9D-01, -4.8D-02, 9.2D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.219402 1 O pz 7 -0.192854 1 O px # 97 0.179859 4 H s 36 0.178862 2 C px # 5 0.153038 1 O pz # # Vector 12 Occ=2.000000D+00 E=-4.995138D-01 # MO Center= -6.0D-03, -4.4D-02, 8.5D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.283202 2 C py 33 0.199660 2 C py # 107 -0.167825 5 H s 117 0.167824 6 H s # 8 0.157438 1 O py 41 0.156621 2 C py # # Vector 13 Occ=2.000000D+00 E=-4.502556D-01 # MO Center= -2.1D-01, -1.9D-03, 3.7D-02, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.311649 3 Cl pz 7 -0.210216 1 O px # 67 -0.204694 3 Cl pz 64 -0.187986 3 Cl s # 38 -0.184158 2 C pz 11 -0.159704 1 O px # 36 0.159784 2 C px 73 0.150689 3 Cl pz # # Vector 14 Occ=2.000000D+00 E=-3.786347D-01 # MO Center= -5.9D-01, -2.1D-02, 3.9D-01, r^2= 2.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.262373 1 O pz 76 0.243424 3 Cl pz # 10 -0.232169 1 O s 13 0.204877 1 O pz # 5 0.183237 1 O pz 38 -0.157071 2 C pz # 67 -0.156464 3 Cl pz 6 -0.155339 1 O s # # Vector 15 Occ=2.000000D+00 E=-3.279439D-01 # MO Center= -4.2D-01, -5.2D-03, 1.0D-01, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.370081 3 Cl py 8 -0.329723 1 O py # 12 -0.297663 1 O py 78 0.233657 3 Cl py # 66 -0.231000 3 Cl py 4 -0.226502 1 O py # 72 0.174559 3 Cl py # # Vector 16 Occ=2.000000D+00 E=-3.181132D-01 # MO Center= 5.9D-01, 4.0D-02, -7.7D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.521654 3 Cl px 77 0.338734 3 Cl px # 65 -0.323121 3 Cl px 71 0.244093 3 Cl px # 76 0.195450 3 Cl pz 43 -0.170143 2 C s # # Vector 17 Occ=2.000000D+00 E=-2.965581D-01 # MO Center= 1.7D-02, -1.0D-03, 2.0D-02, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.412801 3 Cl py 78 0.283676 3 Cl py # 66 -0.253589 3 Cl py 8 0.241896 1 O py # 12 0.227107 1 O py 72 0.192531 3 Cl py # 4 0.166300 1 O py # # Vector 18 Occ=0.000000D+00 E=-2.477344D-02 # MO Center= -7.8D-01, -1.1D-01, 2.2D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.449688 2 C s 80 -1.329660 3 Cl s # 109 -0.984998 5 H s 119 -0.984992 6 H s # 99 -0.783943 4 H s 39 0.655820 2 C s # 98 -0.409073 4 H s 46 -0.383682 2 C pz # 83 -0.375963 3 Cl pz 108 -0.314682 5 H s # # Vector 19 Occ=0.000000D+00 E= 3.054880D-03 # MO Center= -3.3D-01, -3.2D-02, 6.2D-01, r^2= 9.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 2.200845 2 C s 80 -1.831016 3 Cl s # 99 1.229689 4 H s 46 -0.925009 2 C pz # 83 -0.814357 3 Cl pz 109 -0.688412 5 H s # 119 -0.688427 6 H s 14 -0.501256 1 O s # 98 0.423679 4 H s 39 0.407104 2 C s # # Vector 20 Occ=0.000000D+00 E= 1.274640D-02 # MO Center= 1.1D+00, -1.3D-02, 2.4D-01, r^2= 1.0D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 -1.553051 5 H s 119 -1.553048 6 H s # 80 1.490641 3 Cl s 46 1.282629 2 C pz # 43 1.123804 2 C s 83 0.797883 3 Cl pz # 14 -0.590412 1 O s 99 0.482524 4 H s # 81 -0.364507 3 Cl px 39 0.303629 2 C s # # Vector 21 Occ=0.000000D+00 E= 2.266496D-02 # MO Center= 9.0D-01, -8.7D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.567727 5 H s 119 -3.567735 6 H s # 45 1.656885 2 C py 16 -0.241557 1 O py # 82 -0.207698 3 Cl py 108 0.196133 5 H s # 118 -0.196133 6 H s 41 0.167257 2 C py # # Vector 22 Occ=0.000000D+00 E= 5.098660D-02 # MO Center= -2.1D-01, -3.3D-02, 6.3D-01, r^2= 9.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.206648 2 C s 80 -3.159858 3 Cl s # 46 -2.266040 2 C pz 14 -1.220956 1 O s # 83 -0.947203 3 Cl pz 44 -0.487695 2 C px # 79 0.484289 3 Cl pz 17 0.462350 1 O pz # 98 -0.461384 4 H s 81 0.449113 3 Cl px # # Vector 23 Occ=0.000000D+00 E= 7.569272D-02 # MO Center= -9.1D-01, -8.6D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 44 3.385036 2 C px 99 3.374920 4 H s # 80 -1.990335 3 Cl s 14 1.827063 1 O s # 46 -1.320055 2 C pz 109 -1.055541 5 H s # 119 -1.055538 6 H s 39 -0.928381 2 C s # 83 -0.592703 3 Cl pz 15 0.472554 1 O px # # Vector 24 Occ=0.000000D+00 E= 8.160852D-02 # MO Center= 7.0D-01, 3.8D-02, -7.3D-01, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 7.405562 2 C s 109 -2.241487 5 H s # 119 -2.241488 6 H s 83 -1.679336 3 Cl pz # 14 -1.243778 1 O s 46 1.114971 2 C pz # 98 0.957925 4 H s 108 -0.818202 5 H s # 118 -0.818200 6 H s 79 0.754859 3 Cl pz # # Vector 25 Occ=0.000000D+00 E= 9.331388D-02 # MO Center= 5.9D-01, 5.1D-02, -9.7D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.846563 2 C s 81 1.763773 3 Cl px # 98 0.890282 4 H s 44 -0.840447 2 C px # 14 -0.800073 1 O s 83 0.773422 3 Cl pz # 39 -0.651780 2 C s 109 -0.558071 5 H s # 119 -0.558054 6 H s 77 -0.520880 3 Cl px # # Vector 26 Occ=0.000000D+00 E= 9.735322D-02 # MO Center= 7.2D-01, 5.8D-02, -1.1D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 2.085973 3 Cl py 45 -0.964093 2 C py # 78 -0.723232 3 Cl py 109 0.381634 5 H s # 119 -0.381637 6 H s # # Vector 27 Occ=0.000000D+00 E= 1.107598D-01 # MO Center= 8.0D-01, -6.7D-02, 1.3D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 13.159078 2 C s 109 -3.613827 5 H s # 119 -3.613735 6 H s 80 -3.462408 3 Cl s # 14 -2.319219 1 O s 44 1.680160 2 C px # 64 -1.038480 3 Cl s 98 0.793443 4 H s # 108 -0.771222 5 H s 118 -0.771216 6 H s # # Vector 28 Occ=0.000000D+00 E= 1.140627D-01 # MO Center= -2.5D-01, -3.9D-02, 7.4D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 5.981821 5 H s 119 -5.981898 6 H s # 45 5.788269 2 C py 108 1.157876 5 H s # 118 -1.157892 6 H s 82 -0.797435 3 Cl py # 16 -0.380059 1 O py 46 0.300974 2 C pz # 78 -0.213816 3 Cl py # # Vector 29 Occ=0.000000D+00 E= 1.518955D-01 # MO Center= -2.8D-01, -3.3D-02, 6.3D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.418356 2 C s 80 -7.442240 3 Cl s # 83 -2.844195 3 Cl pz 39 -2.212350 2 C s # 109 -2.110169 5 H s 119 -2.110150 6 H s # 98 -2.090857 4 H s 64 1.876323 3 Cl s # 46 -1.796396 2 C pz 99 1.545387 4 H s # # Vector 30 Occ=0.000000D+00 E= 1.547154D-01 # MO Center= -4.6D-01, -4.9D-02, 9.4D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.572726 2 C s 80 -9.857907 3 Cl s # 39 3.882534 2 C s 83 -3.204792 3 Cl pz # 46 -2.719374 2 C pz 64 2.121817 3 Cl s # 44 2.044443 2 C px 15 -1.409932 1 O px # 14 -1.352987 1 O s 10 -1.126293 1 O s # # Vector 31 Occ=0.000000D+00 E= 1.603535D-01 # MO Center= 5.2D-01, -7.2D-02, 1.4D+00, r^2= 7.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 2.777721 5 H s 119 -2.777753 6 H s # 108 -2.319298 5 H s 118 2.319278 6 H s # 41 -1.583358 2 C py 45 0.645827 2 C py # 107 -0.343379 5 H s 117 0.343380 6 H s # 37 -0.325435 2 C py 12 0.241310 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.882170D-01 # MO Center= -4.8D-01, -3.8D-02, 7.3D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 8.292971 3 Cl s 46 4.405591 2 C pz # 39 3.605777 2 C s 83 2.910933 3 Cl pz # 64 -2.520227 3 Cl s 98 -2.065048 4 H s # 109 -1.634423 5 H s 119 -1.634393 6 H s # 15 -1.554294 1 O px 44 -1.469022 2 C px # # Vector 33 Occ=0.000000D+00 E= 1.961586D-01 # MO Center= -5.5D-01, -2.8D-02, 5.3D-01, r^2= 8.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 15.021638 2 C s 80 -8.243393 3 Cl s # 14 -3.589010 1 O s 39 3.259238 2 C s # 108 -2.463980 5 H s 118 -2.463991 6 H s # 81 2.049015 3 Cl px 83 -1.959246 3 Cl pz # 46 -1.869051 2 C pz 99 -1.819108 4 H s # # Vector 34 Occ=0.000000D+00 E= 2.450813D-01 # MO Center= -8.5D-01, -3.0D-02, 5.7D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.651461 2 C py 109 4.418470 5 H s # 119 -4.418496 6 H s 16 -2.593032 1 O py # 108 1.352121 5 H s 118 -1.352141 6 H s # 41 1.278044 2 C py 82 -0.994913 3 Cl py # 107 0.498082 5 H s 117 -0.498088 6 H s # # Vector 35 Occ=0.000000D+00 E= 2.508216D-01 # MO Center= -4.5D-01, -5.7D-02, 1.1D+00, r^2= 9.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.486981 2 C s 80 -8.947896 3 Cl s # 44 3.818604 2 C px 108 -3.175292 5 H s # 118 -3.175297 6 H s 14 3.026058 1 O s # 46 -2.670648 2 C pz 109 -2.520567 5 H s # 119 -2.520556 6 H s 83 -2.318313 3 Cl pz # # Vector 36 Occ=0.000000D+00 E= 2.664277D-01 # MO Center= -1.1D+00, 2.0D-03, -3.9D-02, r^2= 7.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 5.437242 3 Cl s 98 -5.300653 4 H s # 17 4.249973 1 O pz 14 2.985031 1 O s # 15 -2.194837 1 O px 39 2.093177 2 C s # 46 1.891503 2 C pz 83 1.687589 3 Cl pz # 64 -1.461816 3 Cl s 99 -1.236445 4 H s # # Vector 37 Occ=0.000000D+00 E= 3.163986D-01 # MO Center= -9.9D-01, -3.5D-02, 6.7D-01, r^2= 8.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 16.290654 2 C s 14 -13.829890 1 O s # 80 -6.522955 3 Cl s 39 6.349148 2 C s # 98 4.388331 4 H s 17 -2.100410 1 O pz # 15 -1.925484 1 O px 46 -1.928789 2 C pz # 40 -1.890993 2 C px 109 -1.759866 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.770434D-01 # MO Center= 2.9D-01, -9.6D-04, 1.8D-02, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.145721 2 C py 109 2.559590 5 H s # 119 -2.559611 6 H s 108 2.061599 5 H s # 118 -2.061612 6 H s 16 -1.204608 1 O py # 82 -1.149714 3 Cl py 94 -0.800246 3 Cl dyz # 107 -0.596133 5 H s 117 0.596136 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.979655D-01 # MO Center= 6.4D-01, 3.2D-02, -6.1D-01, r^2= 7.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.423583 2 C s 80 -4.574080 3 Cl s # 83 -2.783679 3 Cl pz 64 2.281358 3 Cl s # 79 2.234916 3 Cl pz 14 -1.823944 1 O s # 108 -1.632964 5 H s 118 -1.632951 6 H s # 109 -1.398585 5 H s 119 -1.398575 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.368106D-01 # MO Center= 3.8D-01, 2.5D-02, -4.7D-01, r^2= 5.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 6.635319 2 C s 98 -2.485730 4 H s # 43 2.451321 2 C s 35 -2.178618 2 C s # 17 1.463712 1 O pz 77 1.468758 3 Cl px # 108 -1.458206 5 H s 118 -1.458201 6 H s # 81 -1.272240 3 Cl px 56 -1.252933 2 C dyy # # Vector 41 Occ=0.000000D+00 E= 4.384575D-01 # MO Center= 1.6D-01, -1.2D-02, 2.2D-01, r^2= 8.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.855595 2 C s 80 -6.898207 3 Cl s # 39 6.050316 2 C s 14 -6.004685 1 O s # 98 4.720831 4 H s 42 -2.831107 2 C pz # 79 -2.720356 3 Cl pz 17 -2.532756 1 O pz # 35 -1.855614 2 C s 64 -1.554471 3 Cl s # # Vector 42 Occ=0.000000D+00 E= 4.527617D-01 # MO Center= 5.1D-01, 2.5D-02, -4.7D-01, r^2= 2.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.216604 3 Cl dxy 41 -0.722559 2 C py # 78 0.713002 3 Cl py 45 0.669570 2 C py # 82 -0.597639 3 Cl py 94 0.486134 3 Cl dyz # 109 0.323059 5 H s 119 -0.323089 6 H s # 107 -0.314641 5 H s 117 0.314654 6 H s # # Vector 43 Occ=0.000000D+00 E= 4.605227D-01 # MO Center= 3.7D-01, 1.4D-02, -2.8D-01, r^2= 4.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.078441 2 C s 43 2.674169 2 C s # 14 -2.300118 1 O s 40 -1.800447 2 C px # 10 -1.653458 1 O s 35 -1.437848 2 C s # 80 -1.192211 3 Cl s 17 -0.952544 1 O pz # 58 -0.840048 2 C dzz 56 -0.737762 2 C dyy # # Vector 44 Occ=0.000000D+00 E= 4.623219D-01 # MO Center= 5.7D-01, 3.6D-02, -6.9D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.143001 3 Cl py 108 -1.336789 5 H s # 118 1.336776 6 H s 82 -1.178355 3 Cl py # 41 -1.158450 2 C py 45 -1.010194 2 C py # 109 -0.919680 5 H s 119 0.919697 6 H s # 75 -0.914861 3 Cl py 54 -0.511787 2 C dxy # # Vector 45 Occ=0.000000D+00 E= 4.964328D-01 # MO Center= -3.5D-01, -7.7D-03, 1.5D-01, r^2= 6.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -3.669261 4 H s 43 3.466762 2 C s # 64 3.165648 3 Cl s 39 2.998928 2 C s # 80 -2.551163 3 Cl s 40 1.939082 2 C px # 10 1.898458 1 O s 17 1.608227 1 O pz # 77 -1.473652 3 Cl px 14 1.346357 1 O s # # Vector 46 Occ=0.000000D+00 E= 5.068199D-01 # MO Center= 2.8D-01, -3.7D-02, 7.2D-01, r^2= 4.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 108 1.823287 5 H s 118 -1.823230 6 H s # 109 -1.020381 5 H s 119 1.020386 6 H s # 78 0.879824 3 Cl py 82 -0.743774 3 Cl py # 41 0.682302 2 C py 91 -0.563114 3 Cl dxy # 54 0.423175 2 C dxy 75 -0.383218 3 Cl py # # # center of mass # -------------- # x = 0.02768552 y = 0.00691090 z = -0.13290592 # # moments of inertia (a.u.) # ------------------ # 185.251053051425 -6.971902103113 134.088562554791 # -6.971902103113 347.056632383944 9.009052205819 # 134.088562554791 9.009052205819 174.257590809290 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.050505 0.223686 0.223686 -0.396866 # 1 0 1 0 -0.063346 -0.021780 -0.021780 -0.019786 # 1 0 0 1 1.218260 0.418781 0.418781 0.380699 # # 2 2 0 0 -19.565525 -54.328307 -54.328307 89.091090 # 2 1 1 0 0.080070 -1.756009 -1.756009 3.592089 # 2 1 0 1 -1.539727 33.772831 33.772831 -69.085388 # 2 0 2 0 -19.031721 -12.499023 -12.499023 5.966326 # 2 0 1 1 -0.203027 2.335726 2.335726 -4.874480 # 2 0 0 2 -15.137688 -57.299570 -57.299570 99.461452 # # Line search: # step= 1.00 grad=-3.1D-04 hess= 1.1D-04 energy= -575.396293 mode=downhill # new step= 1.45 predicted energy= -575.396315 # # -------- # Step 2 # -------- # # # Geometry "geometry" -> "geometry" # --------------------------------- # # Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) # # No. Tag Charge X Y Z # ---- ---------------- ---------- -------------- -------------- -------------- # 1 O 8.0000 -1.34689247 -0.03996411 0.76863319 # 2 C 6.0000 0.05547929 -0.04194469 0.80671270 # 3 Cl 17.0000 0.64881895 0.04591094 -0.88298775 # 4 H 1.0000 -1.68407997 -0.08698651 1.67292054 # 5 H 1.0000 0.46133735 -0.96024344 1.22559847 # 6 H 1.0000 0.46134037 0.82795488 1.31857757 # # Atomic Mass # ----------- # # O 15.994910 # C 12.000000 # Cl 34.968850 # H 1.007825 # # # Effective nuclear repulsion energy (a.u.) 102.9169317007 # # Nuclear Dipole moment (a.u.) # ---------------------------- # X Y Z # ---------------- ---------------- ---------------- # -0.3283286547 -0.0192189497 0.3697182960 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Loading old vectors from job with title : # #swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # Time after variat. SCF: 6.4 # Time prior to 1st pass: 6.4 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45870620 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # d= 0,ls=0.0,diis 1 -575.3962939819 -6.78D+02 9.06D-05 1.37D-04 6.6 # d= 0,ls=0.0,diis 2 -575.3963135599 -1.96D-05 2.64D-05 4.88D-06 6.7 # d= 0,ls=0.0,diis 3 -575.3963136379 -7.81D-08 1.40D-05 4.32D-06 6.8 # d= 0,ls=0.0,diis 4 -575.3963141669 -5.29D-07 2.65D-06 4.05D-07 7.0 # # # Total DFT energy = -575.396314166854 # One electron energy = -996.571430756037 # Coulomb energy = 361.640638181931 # Exchange-Corr. energy = -43.382453293486 # Nuclear repulsion energy = 102.916931700738 # # Numeric. integr. density = 34.000000144198 # # Total iterative time = 0.5s # # # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.217174D+00 # MO Center= 6.5D-01, 4.6D-02, -8.8D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232306 3 Cl py 69 0.333111 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.064338D+00 # MO Center= -1.1D+00, -4.6D-02, 8.9D-01, r^2= 6.4D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.511876 1 O s 10 0.307625 1 O s # 2 -0.170971 1 O s 35 0.162399 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.525398D-01 # MO Center= 4.0D-01, 1.8D-02, -3.5D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.613781 3 Cl s 62 -0.343246 3 Cl s # 64 0.235101 3 Cl s 35 0.203086 2 C s # 61 -0.189601 3 Cl s # # Vector 10 Occ=2.000000D+00 E=-6.757555D-01 # MO Center= -3.2D-02, -2.7D-02, 5.2D-01, r^2= 2.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.408320 2 C s 63 -0.359416 3 Cl s # 62 0.199745 3 Cl s 64 -0.174467 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.575464D-01 # MO Center= -6.9D-01, -4.8D-02, 9.3D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.218459 1 O pz 7 -0.193744 1 O px # 36 0.179425 2 C px 97 0.179360 4 H s # 5 0.152248 1 O pz # # Vector 12 Occ=2.000000D+00 E=-5.000527D-01 # MO Center= -1.0D-02, -4.4D-02, 8.5D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.283229 2 C py 33 0.199694 2 C py # 107 -0.167457 5 H s 117 0.167456 6 H s # 8 0.158693 1 O py 41 0.156663 2 C py # # Vector 13 Occ=2.000000D+00 E=-4.501963D-01 # MO Center= -2.3D-01, -2.6D-03, 4.9D-02, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.307760 3 Cl pz 7 -0.211046 1 O px # 67 -0.202066 3 Cl pz 64 -0.186792 3 Cl s # 38 -0.182432 2 C pz 11 -0.160440 1 O px # 36 0.160418 2 C px # # Vector 14 Occ=2.000000D+00 E=-3.779236D-01 # MO Center= -5.7D-01, -2.0D-02, 3.8D-01, r^2= 2.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.261073 1 O pz 76 0.248818 3 Cl pz # 10 -0.230369 1 O s 13 0.204136 1 O pz # 5 0.182212 1 O pz 67 -0.159827 3 Cl pz # 38 -0.158989 2 C pz 6 -0.153562 1 O s # # Vector 15 Occ=2.000000D+00 E=-3.279586D-01 # MO Center= -4.3D-01, -6.0D-03, 1.1D-01, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.366187 3 Cl py 8 -0.331580 1 O py # 12 -0.299497 1 O py 78 0.231067 3 Cl py # 4 -0.227764 1 O py 66 -0.228613 3 Cl py # 72 0.172725 3 Cl py # # Vector 16 Occ=2.000000D+00 E=-3.176611D-01 # MO Center= 5.9D-01, 4.0D-02, -7.7D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.521668 3 Cl px 77 0.338915 3 Cl px # 65 -0.323134 3 Cl px 71 0.244087 3 Cl px # 76 0.196100 3 Cl pz 43 -0.170745 2 C s # # Vector 17 Occ=2.000000D+00 E=-2.965041D-01 # MO Center= 3.4D-02, -8.4D-05, 1.6D-03, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.416642 3 Cl py 78 0.286181 3 Cl py # 66 -0.256022 3 Cl py 8 0.238663 1 O py # 12 0.224192 1 O py 72 0.194359 3 Cl py # 4 0.164050 1 O py # # Vector 18 Occ=0.000000D+00 E=-2.501217D-02 # MO Center= -8.0D-01, -1.1D-01, 2.2D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.414873 2 C s 80 -1.315513 3 Cl s # 109 -0.973149 5 H s 119 -0.973143 6 H s # 99 -0.788325 4 H s 39 0.649237 2 C s # 98 -0.413727 4 H s 46 -0.386886 2 C pz # 83 -0.371908 3 Cl pz 108 -0.311272 5 H s # # Vector 19 Occ=0.000000D+00 E= 2.244342D-03 # MO Center= -3.1D-01, -2.9D-02, 5.6D-01, r^2= 9.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 2.134614 2 C s 80 -1.827800 3 Cl s # 99 1.202094 4 H s 46 -0.937676 2 C pz # 83 -0.815719 3 Cl pz 109 -0.649230 5 H s # 119 -0.649247 6 H s 14 -0.481151 1 O s # 98 0.428719 4 H s 39 0.395950 2 C s # # Vector 20 Occ=0.000000D+00 E= 1.260731D-02 # MO Center= 1.0D+00, -1.6D-02, 3.2D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 1.583330 5 H s 119 1.583324 6 H s # 80 -1.390839 3 Cl s 43 -1.260261 2 C s # 46 -1.233384 2 C pz 83 -0.757465 3 Cl pz # 14 0.608538 1 O s 99 -0.516001 4 H s # 81 0.349402 3 Cl px 39 -0.319506 2 C s # # Vector 21 Occ=0.000000D+00 E= 2.272268D-02 # MO Center= 9.0D-01, -8.7D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.566189 5 H s 119 -3.566200 6 H s # 45 1.652507 2 C py 16 -0.242909 1 O py # 82 -0.201276 3 Cl py 108 0.193987 5 H s # 118 -0.193988 6 H s 41 0.167159 2 C py # # Vector 22 Occ=0.000000D+00 E= 5.078220D-02 # MO Center= -2.2D-01, -3.3D-02, 6.3D-01, r^2= 9.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.198364 2 C s 80 -3.172612 3 Cl s # 46 -2.280709 2 C pz 14 -1.211819 1 O s # 83 -0.966723 3 Cl pz 79 0.482337 3 Cl pz # 98 -0.466908 4 H s 17 0.463255 1 O pz # 44 -0.464507 2 C px 81 0.452104 3 Cl px # # Vector 23 Occ=0.000000D+00 E= 7.567756D-02 # MO Center= -9.2D-01, -8.7D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 44 3.386735 2 C px 99 3.376112 4 H s # 80 -1.971227 3 Cl s 14 1.847957 1 O s # 46 -1.309648 2 C pz 109 -1.042258 5 H s # 119 -1.042253 6 H s 39 -0.918226 2 C s # 83 -0.601825 3 Cl pz 15 0.472128 1 O px # # Vector 24 Occ=0.000000D+00 E= 8.146322D-02 # MO Center= 7.0D-01, 3.9D-02, -7.5D-01, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 7.332608 2 C s 109 -2.209454 5 H s # 119 -2.209454 6 H s 83 -1.675835 3 Cl pz # 14 -1.239055 1 O s 46 1.099000 2 C pz # 98 0.959856 4 H s 108 -0.812643 5 H s # 118 -0.812640 6 H s 79 0.749109 3 Cl pz # # Vector 25 Occ=0.000000D+00 E= 9.345447D-02 # MO Center= 5.8D-01, 4.9D-02, -9.5D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.966305 2 C s 81 1.757739 3 Cl px # 98 0.905611 4 H s 14 -0.831287 1 O s # 44 -0.834092 2 C px 83 0.771587 3 Cl pz # 39 -0.655582 2 C s 109 -0.584585 5 H s # 119 -0.584567 6 H s 77 -0.519513 3 Cl px # # Vector 26 Occ=0.000000D+00 E= 9.743285D-02 # MO Center= 7.2D-01, 5.8D-02, -1.1D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 2.089343 3 Cl py 45 -1.005235 2 C py # 78 -0.722056 3 Cl py 109 0.333986 5 H s # 119 -0.333989 6 H s # # Vector 27 Occ=0.000000D+00 E= 1.105596D-01 # MO Center= 8.1D-01, -6.6D-02, 1.3D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 13.117794 2 C s 109 -3.609447 5 H s # 119 -3.609334 6 H s 80 -3.444784 3 Cl s # 14 -2.309928 1 O s 44 1.724586 2 C px # 64 -1.028873 3 Cl s 98 0.796173 4 H s # 108 -0.777912 5 H s 118 -0.777904 6 H s # # Vector 28 Occ=0.000000D+00 E= 1.137731D-01 # MO Center= -2.5D-01, -3.9D-02, 7.5D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 5.987983 5 H s 119 -5.988076 6 H s # 45 5.777099 2 C py 108 1.158051 5 H s # 118 -1.158069 6 H s 82 -0.768237 3 Cl py # 16 -0.382792 1 O py 46 0.300398 2 C pz # 78 -0.220189 3 Cl py # # Vector 29 Occ=0.000000D+00 E= 1.515182D-01 # MO Center= -3.0D-01, -3.8D-02, 7.3D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 9.847044 2 C s 80 -6.834376 3 Cl s # 83 -2.645655 3 Cl pz 39 -2.405860 2 C s # 98 -2.118050 4 H s 109 -2.119104 5 H s # 119 -2.119080 6 H s 64 1.730992 3 Cl s # 46 -1.616363 2 C pz 99 1.571368 4 H s # # Vector 30 Occ=0.000000D+00 E= 1.548806D-01 # MO Center= -4.4D-01, -4.4D-02, 8.6D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 12.192218 2 C s 80 -10.322439 3 Cl s # 39 3.807343 2 C s 83 -3.375519 3 Cl pz # 46 -2.855139 2 C pz 64 2.247680 3 Cl s # 44 2.051765 2 C px 15 -1.406818 1 O px # 14 -1.392488 1 O s 108 -1.092482 5 H s # # Vector 31 Occ=0.000000D+00 E= 1.608095D-01 # MO Center= 5.2D-01, -7.2D-02, 1.4D+00, r^2= 7.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 2.772928 5 H s 119 -2.772962 6 H s # 108 -2.325848 5 H s 118 2.325835 6 H s # 41 -1.585447 2 C py 45 0.640503 2 C py # 107 -0.342015 5 H s 117 0.342017 6 H s # 37 -0.325863 2 C py 12 0.243531 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.878822D-01 # MO Center= -5.1D-01, -3.8D-02, 7.2D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 7.764205 3 Cl s 46 4.265702 2 C pz # 39 3.832480 2 C s 83 2.792603 3 Cl pz # 64 -2.475112 3 Cl s 98 -2.011884 4 H s # 109 -1.676204 5 H s 119 -1.676172 6 H s # 15 -1.592939 1 O px 44 -1.529986 2 C px # # Vector 33 Occ=0.000000D+00 E= 1.970186D-01 # MO Center= -5.1D-01, -2.8D-02, 5.4D-01, r^2= 8.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.992723 2 C s 80 -8.565165 3 Cl s # 14 -3.508689 1 O s 39 2.986363 2 C s # 108 -2.408852 5 H s 118 -2.408867 6 H s # 46 -2.095136 2 C pz 83 -2.074637 3 Cl pz # 81 2.052079 3 Cl px 99 -1.741428 4 H s # # Vector 34 Occ=0.000000D+00 E= 2.455616D-01 # MO Center= -8.6D-01, -3.0D-02, 5.8D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.676071 2 C py 109 4.437316 5 H s # 119 -4.437384 6 H s 16 -2.605755 1 O py # 108 1.368209 5 H s 118 -1.368280 6 H s # 41 1.291219 2 C py 82 -0.989099 3 Cl py # 107 0.501067 5 H s 117 -0.501077 6 H s # # Vector 35 Occ=0.000000D+00 E= 2.506960D-01 # MO Center= -4.4D-01, -5.7D-02, 1.1D+00, r^2= 9.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.270566 2 C s 80 -8.892127 3 Cl s # 44 3.853740 2 C px 108 -3.141387 5 H s # 118 -3.141371 6 H s 14 3.074428 1 O s # 46 -2.696549 2 C pz 109 -2.490382 5 H s # 119 -2.490301 6 H s 83 -2.307559 3 Cl pz # # Vector 36 Occ=0.000000D+00 E= 2.667157D-01 # MO Center= -1.1D+00, 2.4D-03, -4.6D-02, r^2= 7.1D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 5.348314 3 Cl s 98 -5.284577 4 H s # 17 4.255653 1 O pz 14 2.979767 1 O s # 15 -2.190148 1 O px 39 2.085380 2 C s # 46 1.843970 2 C pz 83 1.672737 3 Cl pz # 64 -1.465779 3 Cl s 99 -1.204769 4 H s # # Vector 37 Occ=0.000000D+00 E= 3.166132D-01 # MO Center= -1.0D+00, -3.5D-02, 6.7D-01, r^2= 8.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 16.289325 2 C s 14 -13.835157 1 O s # 80 -6.507279 3 Cl s 39 6.395373 2 C s # 98 4.365221 4 H s 17 -2.097628 1 O pz # 46 -1.938980 2 C pz 15 -1.915682 1 O px # 40 -1.913440 2 C px 109 -1.766745 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.769484D-01 # MO Center= 2.9D-01, -7.0D-04, 1.3D-02, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.131024 2 C py 109 2.563225 5 H s # 119 -2.563252 6 H s 108 2.042140 5 H s # 118 -2.042154 6 H s 16 -1.203282 1 O py # 82 -1.133443 3 Cl py 94 -0.801828 3 Cl dyz # 107 -0.594618 5 H s 117 0.594620 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.983117D-01 # MO Center= 6.5D-01, 3.3D-02, -6.3D-01, r^2= 7.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.395937 2 C s 80 -4.534169 3 Cl s # 83 -2.775267 3 Cl pz 64 2.270431 3 Cl s # 79 2.250222 3 Cl pz 14 -1.776963 1 O s # 108 -1.635703 5 H s 118 -1.635691 6 H s # 109 -1.402937 5 H s 119 -1.402931 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.373748D-01 # MO Center= 2.4D-01, 1.9D-02, -3.7D-01, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.735926 2 C s 98 -3.169261 4 H s # 35 -1.905190 2 C s 17 1.821502 1 O pz # 14 1.432565 1 O s 81 -1.349767 3 Cl px # 77 1.291787 3 Cl px 108 -1.281676 5 H s # 118 -1.281674 6 H s 10 -1.243863 1 O s # # Vector 41 Occ=0.000000D+00 E= 4.383579D-01 # MO Center= 2.7D-01, -9.2D-03, 1.8D-01, r^2= 8.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.082227 2 C s 80 -6.867336 3 Cl s # 39 6.801053 2 C s 14 -5.817393 1 O s # 98 4.314229 4 H s 42 -2.889524 2 C pz # 79 -2.702854 3 Cl pz 17 -2.284558 1 O pz # 35 -2.109770 2 C s 64 -1.568228 3 Cl s # # Vector 42 Occ=0.000000D+00 E= 4.532398D-01 # MO Center= 5.1D-01, 2.5D-02, -4.7D-01, r^2= 2.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.210878 3 Cl dxy 41 -0.754550 2 C py # 78 0.744669 3 Cl py 45 0.666951 2 C py # 82 -0.615652 3 Cl py 94 0.485106 3 Cl dyz # 107 -0.326198 5 H s 117 0.326208 6 H s # 109 0.320520 5 H s 119 -0.320546 6 H s # # Vector 43 Occ=0.000000D+00 E= 4.612155D-01 # MO Center= 3.7D-01, 1.5D-02, -2.9D-01, r^2= 3.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.162319 2 C s 43 2.733379 2 C s # 14 -2.339989 1 O s 40 -1.786641 2 C px # 10 -1.639249 1 O s 35 -1.460892 2 C s # 80 -1.236499 3 Cl s 17 -0.956377 1 O pz # 58 -0.849414 2 C dzz 56 -0.752332 2 C dyy # # Vector 44 Occ=0.000000D+00 E= 4.627532D-01 # MO Center= 5.7D-01, 3.6D-02, -6.9D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.131140 3 Cl py 108 -1.343902 5 H s # 118 1.343889 6 H s 82 -1.169882 3 Cl py # 41 -1.151736 2 C py 45 -1.028814 2 C py # 109 -0.932007 5 H s 119 0.932030 6 H s # 75 -0.911598 3 Cl py 54 -0.515848 2 C dxy # # Vector 45 Occ=0.000000D+00 E= 4.962966D-01 # MO Center= -3.8D-01, -9.0D-03, 1.7D-01, r^2= 6.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -3.695662 4 H s 43 3.541313 2 C s # 64 3.218828 3 Cl s 39 3.057314 2 C s # 80 -2.617521 3 Cl s 10 1.934812 1 O s # 40 1.940325 2 C px 17 1.594068 1 O pz # 77 -1.435668 3 Cl px 14 1.317082 1 O s # # Vector 46 Occ=0.000000D+00 E= 5.065335D-01 # MO Center= 2.8D-01, -3.7D-02, 7.2D-01, r^2= 4.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 108 1.817066 5 H s 118 -1.816986 6 H s # 109 -0.996016 5 H s 119 0.996015 6 H s # 78 0.879964 3 Cl py 82 -0.745803 3 Cl py # 41 0.654789 2 C py 91 -0.567813 3 Cl dxy # 54 0.416608 2 C dxy 75 -0.381360 3 Cl py # # # center of mass # -------------- # x = 0.02988120 y = 0.00692756 z = -0.13322854 # # moments of inertia (a.u.) # ------------------ # 185.799526677114 -6.988558447595 134.409322310371 # -6.988558447595 347.561113632077 9.036194427704 # 134.409322310371 9.036194427704 174.240751039860 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.037758 0.183043 0.183043 -0.328329 # 1 0 1 0 -0.063817 -0.022299 -0.022299 -0.019219 # 1 0 0 1 1.227310 0.428796 0.428796 0.369718 # # 2 2 0 0 -19.536293 -54.316526 -54.316526 89.096759 # 2 1 1 0 0.081009 -1.760233 -1.760233 3.601474 # 2 1 0 1 -1.557782 33.854158 33.854158 -69.266098 # 2 0 2 0 -19.032048 -12.505557 -12.505557 5.979067 # 2 0 1 1 -0.202738 2.342305 2.342305 -4.887348 # 2 0 0 2 -15.143556 -57.432469 -57.432469 99.721381 # # # # NWChem DFT Gradient Module # -------------------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # charge = 0.00 # wavefunction = closed shell # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545258 -0.075521 1.452506 0.000768 0.000145 -0.002792 # 2 C 0.104841 -0.079264 1.524466 0.000983 0.000057 -0.001068 # 3 Cl 1.226090 0.086759 -1.668605 -0.000673 -0.000077 0.001484 # 4 H -3.182450 -0.164381 3.161361 -0.001507 -0.000140 0.002685 # 5 H 0.871801 -1.814597 2.316045 0.000215 0.000816 -0.000113 # 6 H 0.871807 1.564608 2.491750 0.000215 -0.000801 -0.000197 # # ---------------------------------------- # | Time | 1-e(secs) | 2-e(secs) | # ---------------------------------------- # | CPU | 0.00 | 0.62 | # ---------------------------------------- # | WALL | 0.00 | 0.84 | # ---------------------------------------- # # Step Energy Delta E Gmax Grms Xrms Xmax Walltime # ---- ---------------- -------- -------- -------- -------- -------- -------- #@ 2 -575.39631417 -2.3D-04 0.00305 0.00096 0.00902 0.01971 29.5 # # # # # Z-matrix (autoz) # -------- # # Units are Angstrom for bonds and degrees for angles # # Type Name I J K L M Value Gradient # ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- # 1 Stretch 1 2 1.40289 0.00074 # 2 Stretch 1 4 0.96625 0.00305 # 3 Stretch 2 3 1.79300 -0.00163 # 4 Stretch 2 5 1.08787 -0.00065 # 5 Stretch 2 6 1.08787 -0.00065 # 6 Bend 1 2 3 107.76709 -0.00028 # 7 Bend 1 2 5 112.61778 0.00032 # 8 Bend 1 2 6 112.61796 0.00032 # 9 Bend 2 1 4 108.86648 0.00046 # 10 Bend 3 2 5 106.30620 -0.00002 # 11 Bend 3 2 6 106.30629 -0.00002 # 12 Bend 5 2 6 110.77096 -0.00036 # 13 Torsion 3 2 1 4 179.99974 -0.00000 # 14 Torsion 4 1 2 5 63.07006 0.00002 # 15 Torsion 4 1 2 6 -63.07037 -0.00002 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Loading old vectors from job with title : # #swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # Time after variat. SCF: 7.9 # Time prior to 1st pass: 7.9 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45870620 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # d= 0,ls=0.0,diis 1 -575.3963234079 -6.78D+02 7.42D-05 1.03D-04 8.0 # d= 0,ls=0.0,diis 2 -575.3963339085 -1.05D-05 3.10D-05 2.94D-05 8.1 # d= 0,ls=0.0,diis 3 -575.3963344218 -5.13D-07 1.53D-05 2.34D-05 8.3 # d= 0,ls=0.0,diis 4 -575.3963364467 -2.02D-06 2.65D-06 1.50D-07 8.4 # d= 0,ls=0.0,diis 5 -575.3963364584 -1.18D-08 8.46D-07 2.32D-08 8.5 # # # Total DFT energy = -575.396336458444 # One electron energy = -996.435750041165 # Coulomb energy = 361.571464790668 # Exchange-Corr. energy = -43.383344921774 # Nuclear repulsion energy = 102.851293713827 # # Numeric. integr. density = 34.000000107489 # # Total iterative time = 0.7s # # # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.216984D+00 # MO Center= 6.5D-01, 4.6D-02, -8.8D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232308 3 Cl py 69 0.333112 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.066089D+00 # MO Center= -1.1D+00, -4.7D-02, 9.0D-01, r^2= 6.4D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.511783 1 O s 10 0.306769 1 O s # 2 -0.170977 1 O s 35 0.162315 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.516859D-01 # MO Center= 4.0D-01, 1.8D-02, -3.5D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.614304 3 Cl s 62 -0.343535 3 Cl s # 64 0.235488 3 Cl s 35 0.203281 2 C s # 61 -0.189802 3 Cl s # # Vector 10 Occ=2.000000D+00 E=-6.760302D-01 # MO Center= -4.1D-02, -2.7D-02, 5.2D-01, r^2= 2.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.408244 2 C s 63 -0.358857 3 Cl s # 62 0.199463 3 Cl s 64 -0.174120 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.581652D-01 # MO Center= -6.9D-01, -4.8D-02, 9.3D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.219252 1 O pz 7 -0.192233 1 O px # 36 0.179244 2 C px 97 0.179566 4 H s # 5 0.152936 1 O pz # # Vector 12 Occ=2.000000D+00 E=-5.005206D-01 # MO Center= -1.6D-02, -4.4D-02, 8.5D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.283145 2 C py 33 0.199583 2 C py # 107 -0.167242 5 H s 117 0.167242 6 H s # 8 0.159783 1 O py 41 0.156589 2 C py # # Vector 13 Occ=2.000000D+00 E=-4.503658D-01 # MO Center= -2.4D-01, -3.0D-03, 5.8D-02, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.305000 3 Cl pz 7 -0.212609 1 O px # 67 -0.200148 3 Cl pz 64 -0.185733 3 Cl s # 38 -0.180746 2 C pz 11 -0.161573 1 O px # 36 0.161527 2 C px # # Vector 14 Occ=2.000000D+00 E=-3.778372D-01 # MO Center= -5.5D-01, -1.9D-02, 3.7D-01, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.258882 1 O pz 76 0.251928 3 Cl pz # 10 -0.229282 1 O s 13 0.202043 1 O pz # 5 0.180754 1 O pz 67 -0.161776 3 Cl pz # 38 -0.160699 2 C pz 6 -0.152486 1 O s # # Vector 15 Occ=2.000000D+00 E=-3.281301D-01 # MO Center= -4.3D-01, -6.3D-03, 1.2D-01, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 -0.364708 3 Cl py 8 0.332053 1 O py # 12 0.299882 1 O py 78 -0.230019 3 Cl py # 4 0.228045 1 O py 66 0.227701 3 Cl py # 72 -0.172014 3 Cl py # # Vector 16 Occ=2.000000D+00 E=-3.174949D-01 # MO Center= 5.9D-01, 4.0D-02, -7.8D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.521237 3 Cl px 77 0.338663 3 Cl px # 65 -0.322859 3 Cl px 71 0.243874 3 Cl px # 76 0.197525 3 Cl pz 43 -0.171059 2 C s # # Vector 17 Occ=2.000000D+00 E=-2.965667D-01 # MO Center= 4.1D-02, 3.4D-04, -6.5D-03, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.418279 3 Cl py 78 0.287172 3 Cl py # 66 -0.257074 3 Cl py 8 0.237456 1 O py # 12 0.223083 1 O py 72 0.195153 3 Cl py # 4 0.163176 1 O py # # Vector 18 Occ=0.000000D+00 E=-2.501949D-02 # MO Center= -7.8D-01, -1.1D-01, 2.2D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.416315 2 C s 80 -1.321455 3 Cl s # 109 -0.974263 5 H s 119 -0.974259 6 H s # 99 -0.780684 4 H s 39 0.650733 2 C s # 98 -0.408782 4 H s 46 -0.394679 2 C pz # 83 -0.376119 3 Cl pz 108 -0.309953 5 H s # # Vector 19 Occ=0.000000D+00 E= 1.854251D-03 # MO Center= -3.1D-01, -2.5D-02, 4.8D-01, r^2= 9.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.977200 2 C s 80 -1.819987 3 Cl s # 99 1.195926 4 H s 46 -0.961503 2 C pz # 83 -0.821373 3 Cl pz 109 -0.571607 5 H s # 119 -0.571616 6 H s 14 -0.447905 1 O s # 98 0.428315 4 H s 44 0.387193 2 C px # # Vector 20 Occ=0.000000D+00 E= 1.248224D-02 # MO Center= 1.0D+00, -2.2D-02, 4.1D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 1.611811 5 H s 119 1.611809 6 H s # 43 -1.377057 2 C s 80 -1.286730 3 Cl s # 46 -1.179182 2 C pz 83 -0.712038 3 Cl pz # 14 0.628396 1 O s 99 -0.570786 4 H s # 39 -0.331947 2 C s 81 0.332741 3 Cl px # # Vector 21 Occ=0.000000D+00 E= 2.262976D-02 # MO Center= 8.9D-01, -8.7D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.561078 5 H s 119 -3.561081 6 H s # 45 1.654219 2 C py 16 -0.243890 1 O py # 82 -0.199038 3 Cl py 108 0.195266 5 H s # 118 -0.195267 6 H s 41 0.168293 2 C py # # Vector 22 Occ=0.000000D+00 E= 5.056540D-02 # MO Center= -2.2D-01, -3.3D-02, 6.3D-01, r^2= 9.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.196614 2 C s 80 -3.185093 3 Cl s # 46 -2.293305 2 C pz 14 -1.202676 1 O s # 83 -0.981468 3 Cl pz 79 0.479907 3 Cl pz # 17 0.464314 1 O pz 98 -0.465313 4 H s # 81 0.458554 3 Cl px 44 -0.447437 2 C px # # Vector 23 Occ=0.000000D+00 E= 7.568928D-02 # MO Center= -8.9D-01, -8.6D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 44 3.403805 2 C px 99 3.379154 4 H s # 80 -1.980552 3 Cl s 14 1.825345 1 O s # 46 -1.284175 2 C pz 109 -1.081625 5 H s # 119 -1.081618 6 H s 39 -0.909982 2 C s # 83 -0.654008 3 Cl pz 15 0.472424 1 O px # # Vector 24 Occ=0.000000D+00 E= 8.127466D-02 # MO Center= 6.7D-01, 3.9D-02, -7.5D-01, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 7.223768 2 C s 109 -2.146219 5 H s # 119 -2.146216 6 H s 83 -1.655864 3 Cl pz # 14 -1.290574 1 O s 46 1.136579 2 C pz # 98 0.966547 4 H s 108 -0.798005 5 H s # 118 -0.798004 6 H s 79 0.741527 3 Cl pz # # Vector 25 Occ=0.000000D+00 E= 9.361064D-02 # MO Center= 6.0D-01, 4.9D-02, -9.5D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.994573 2 C s 81 1.763466 3 Cl px # 98 0.902852 4 H s 14 -0.834797 1 O s # 44 -0.836194 2 C px 83 0.765007 3 Cl pz # 39 -0.673214 2 C s 109 -0.601176 5 H s # 119 -0.601165 6 H s 77 -0.524127 3 Cl px # # Vector 26 Occ=0.000000D+00 E= 9.741939D-02 # MO Center= 7.3D-01, 5.8D-02, -1.1D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 2.087583 3 Cl py 45 -1.011286 2 C py # 78 -0.721971 3 Cl py 109 0.319494 5 H s # 119 -0.319496 6 H s # # Vector 27 Occ=0.000000D+00 E= 1.106372D-01 # MO Center= 8.2D-01, -6.7D-02, 1.3D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 13.130402 2 C s 109 -3.634406 5 H s # 119 -3.634297 6 H s 80 -3.420083 3 Cl s # 14 -2.300576 1 O s 44 1.740838 2 C px # 64 -1.025691 3 Cl s 98 0.781016 4 H s # 108 -0.775678 5 H s 118 -0.775664 6 H s # # Vector 28 Occ=0.000000D+00 E= 1.137028D-01 # MO Center= -2.5D-01, -3.9D-02, 7.4D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 5.987488 5 H s 119 -5.987560 6 H s # 45 5.782756 2 C py 108 1.158539 5 H s # 118 -1.158553 6 H s 82 -0.762183 3 Cl py # 16 -0.383994 1 O py 46 0.300685 2 C pz # 78 -0.221619 3 Cl py # # Vector 29 Occ=0.000000D+00 E= 1.517124D-01 # MO Center= -2.7D-01, -3.3D-02, 6.3D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.240313 2 C s 80 -7.306465 3 Cl s # 83 -2.817022 3 Cl pz 39 -2.276271 2 C s # 109 -2.105754 5 H s 119 -2.105779 6 H s # 98 -2.085917 4 H s 64 1.865931 3 Cl s # 46 -1.775229 2 C pz 99 1.558465 4 H s # # Vector 30 Occ=0.000000D+00 E= 1.552085D-01 # MO Center= -4.8D-01, -4.8D-02, 9.3D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.825436 2 C s 80 -10.012095 3 Cl s # 39 3.976681 2 C s 83 -3.247111 3 Cl pz # 46 -2.781771 2 C pz 64 2.163073 3 Cl s # 44 1.964765 2 C px 14 -1.480252 1 O s # 15 -1.431928 1 O px 108 -1.152858 5 H s # # Vector 31 Occ=0.000000D+00 E= 1.607802D-01 # MO Center= 5.2D-01, -7.2D-02, 1.4D+00, r^2= 7.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 2.758259 5 H s 119 -2.758250 6 H s # 108 -2.328092 5 H s 118 2.328078 6 H s # 41 -1.587912 2 C py 45 0.626638 2 C py # 107 -0.341848 5 H s 117 0.341846 6 H s # 37 -0.326000 2 C py 12 0.244105 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.879682D-01 # MO Center= -5.4D-01, -3.9D-02, 7.4D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 7.337237 3 Cl s 46 4.158996 2 C pz # 39 3.916801 2 C s 83 2.678701 3 Cl pz # 64 -2.405285 3 Cl s 98 -2.002547 4 H s # 109 -1.703667 5 H s 119 -1.703641 6 H s # 44 -1.610182 2 C px 15 -1.591813 1 O px # # Vector 33 Occ=0.000000D+00 E= 1.972285D-01 # MO Center= -4.8D-01, -2.8D-02, 5.4D-01, r^2= 8.1D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.941910 2 C s 80 -8.773919 3 Cl s # 14 -3.466333 1 O s 39 2.757827 2 C s # 108 -2.347500 5 H s 118 -2.347497 6 H s # 46 -2.247798 2 C pz 83 -2.152259 3 Cl pz # 81 2.059165 3 Cl px 99 -1.690354 4 H s # # Vector 34 Occ=0.000000D+00 E= 2.454420D-01 # MO Center= -8.5D-01, -3.0D-02, 5.8D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.678791 2 C py 109 4.429954 5 H s # 119 -4.429975 6 H s 16 -2.607370 1 O py # 108 1.366456 5 H s 118 -1.366469 6 H s # 41 1.292477 2 C py 82 -0.988352 3 Cl py # 107 0.500937 5 H s 117 -0.500941 6 H s # # Vector 35 Occ=0.000000D+00 E= 2.509476D-01 # MO Center= -4.6D-01, -5.7D-02, 1.1D+00, r^2= 9.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.085640 2 C s 80 -8.862314 3 Cl s # 44 3.862326 2 C px 14 3.130367 1 O s # 108 -3.105033 5 H s 118 -3.105029 6 H s # 46 -2.708787 2 C pz 109 -2.464714 5 H s # 119 -2.464676 6 H s 83 -2.309948 3 Cl pz # # Vector 36 Occ=0.000000D+00 E= 2.662158D-01 # MO Center= -1.1D+00, 2.0D-03, -3.9D-02, r^2= 7.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -5.383513 4 H s 80 5.265459 3 Cl s # 17 4.290858 1 O pz 14 3.132796 1 O s # 15 -2.140807 1 O px 39 2.036056 2 C s # 46 1.830688 2 C pz 83 1.654002 3 Cl pz # 64 -1.481649 3 Cl s 99 -1.190575 4 H s # # Vector 37 Occ=0.000000D+00 E= 3.165475D-01 # MO Center= -9.9D-01, -3.5D-02, 6.7D-01, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 16.197062 2 C s 14 -13.839614 1 O s # 39 6.418228 2 C s 80 -6.435732 3 Cl s # 98 4.347388 4 H s 17 -2.064646 1 O pz # 15 -1.931817 1 O px 40 -1.935585 2 C px # 46 -1.933046 2 C pz 109 -1.761498 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.770023D-01 # MO Center= 2.9D-01, -5.3D-04, 1.0D-02, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.148471 2 C py 109 2.581396 5 H s # 119 -2.581407 6 H s 108 2.033679 5 H s # 118 -2.033687 6 H s 16 -1.207635 1 O py # 82 -1.129836 3 Cl py 94 -0.801996 3 Cl dyz # 107 -0.596326 5 H s 117 0.596326 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.983820D-01 # MO Center= 6.5D-01, 3.4D-02, -6.5D-01, r^2= 7.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.298472 2 C s 80 -4.472090 3 Cl s # 83 -2.761246 3 Cl pz 64 2.272090 3 Cl s # 79 2.268059 3 Cl pz 14 -1.762437 1 O s # 108 -1.621473 5 H s 118 -1.621468 6 H s # 109 -1.383680 5 H s 119 -1.383678 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.378063D-01 # MO Center= 2.4D-01, 2.0D-02, -3.8D-01, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.767450 2 C s 98 -3.166836 4 H s # 35 -1.916262 2 C s 17 1.819114 1 O pz # 14 1.438694 1 O s 81 -1.344999 3 Cl px # 77 1.289735 3 Cl px 108 -1.275017 5 H s # 118 -1.275015 6 H s 10 -1.257544 1 O s # # Vector 41 Occ=0.000000D+00 E= 4.387016D-01 # MO Center= 2.6D-01, -1.1D-02, 2.0D-01, r^2= 8.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.085803 2 C s 80 -6.823440 3 Cl s # 39 6.713520 2 C s 14 -5.843719 1 O s # 98 4.331061 4 H s 42 -2.880297 2 C pz # 79 -2.674238 3 Cl pz 17 -2.279421 1 O pz # 35 -2.087129 2 C s 64 -1.549158 3 Cl s # # Vector 42 Occ=0.000000D+00 E= 4.535652D-01 # MO Center= 5.2D-01, 2.5D-02, -4.9D-01, r^2= 2.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.207478 3 Cl dxy 41 -0.783394 2 C py # 78 0.786952 3 Cl py 45 0.644982 2 C py # 82 -0.637497 3 Cl py 94 0.479398 3 Cl dyz # 107 -0.328756 5 H s 117 0.328762 6 H s # 109 0.304822 5 H s 119 -0.304836 6 H s # # Vector 43 Occ=0.000000D+00 E= 4.615265D-01 # MO Center= 3.7D-01, 1.6D-02, -3.0D-01, r^2= 3.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.193200 2 C s 43 2.759464 2 C s # 14 -2.344495 1 O s 40 -1.763717 2 C px # 10 -1.617536 1 O s 35 -1.469834 2 C s # 80 -1.270387 3 Cl s 17 -0.953073 1 O pz # 58 -0.852582 2 C dzz 56 -0.757272 2 C dyy # # Vector 44 Occ=0.000000D+00 E= 4.628853D-01 # MO Center= 5.6D-01, 3.5D-02, -6.8D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.113387 3 Cl py 108 -1.355347 5 H s # 118 1.355349 6 H s 82 -1.154689 3 Cl py # 41 -1.143181 2 C py 45 -1.047544 2 C py # 109 -0.937090 5 H s 119 0.937097 6 H s # 75 -0.905723 3 Cl py 54 -0.519048 2 C dxy # # Vector 45 Occ=0.000000D+00 E= 4.967575D-01 # MO Center= -3.4D-01, -7.0D-03, 1.3D-01, r^2= 6.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -3.621637 4 H s 43 3.576311 2 C s # 64 3.181568 3 Cl s 39 3.072753 2 C s # 80 -2.611201 3 Cl s 40 1.949948 2 C px # 10 1.931340 1 O s 17 1.596513 1 O pz # 77 -1.453056 3 Cl px 63 -1.305171 3 Cl s # # Vector 46 Occ=0.000000D+00 E= 5.063138D-01 # MO Center= 2.8D-01, -3.8D-02, 7.2D-01, r^2= 4.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 108 1.827701 5 H s 118 -1.827729 6 H s # 109 -1.004991 5 H s 119 1.005032 6 H s # 78 0.881525 3 Cl py 82 -0.747188 3 Cl py # 41 0.672714 2 C py 91 -0.562794 3 Cl dxy # 54 0.417413 2 C dxy 75 -0.382585 3 Cl py # # # center of mass # -------------- # x = 0.03204080 y = 0.00697753 z = -0.13419346 # # moments of inertia (a.u.) # ------------------ # 186.458270716950 -7.018524268134 134.985780393943 # -7.018524268134 348.400935285568 9.067342295398 # 134.985780393943 9.067342295398 174.483801138122 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.033685 0.147176 0.147176 -0.260667 # 1 0 1 0 -0.064005 -0.023183 -0.023183 -0.017640 # 1 0 0 1 1.230921 0.445844 0.445844 0.339233 # # 2 2 0 0 -19.557286 -54.358273 -54.358273 89.159260 # 2 1 1 0 0.080856 -1.767865 -1.767865 3.616586 # 2 1 0 1 -1.554885 34.000990 34.000990 -69.556865 # 2 0 2 0 -19.025253 -12.517113 -12.517113 6.008973 # 2 0 1 1 -0.202253 2.349941 2.349941 -4.902136 # 2 0 0 2 -15.146084 -57.590380 -57.590380 100.034675 # # Line search: # step= 1.00 grad=-4.9D-05 hess= 2.6D-05 energy= -575.396336 mode=accept # new step= 1.00 predicted energy= -575.396336 # # -------- # Step 3 # -------- # # # Geometry "geometry" -> "geometry" # --------------------------------- # # Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) # # No. Tag Charge X Y Z # ---- ---------------- ---------- -------------- -------------- -------------- # 1 O 8.0000 -1.34628077 -0.04005062 0.77029853 # 2 C 6.0000 0.05372142 -0.04199120 0.80758829 # 3 Cl 17.0000 0.65133849 0.04601555 -0.88499821 # 4 H 1.0000 -1.67880400 -0.08696327 1.67248303 # 5 H 1.0000 0.45801312 -0.96251320 1.22543359 # 6 H 1.0000 0.45801527 0.83022980 1.31864948 # # Atomic Mass # ----------- # # O 15.994910 # C 12.000000 # Cl 34.968850 # H 1.007825 # # # Effective nuclear repulsion energy (a.u.) 102.8512937138 # # Nuclear Dipole moment (a.u.) # ---------------------------- # X Y Z # ---------------- ---------------- ---------------- # -0.2606667311 -0.0176396737 0.3392333207 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Loading old vectors from job with title : # #swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # Time after variat. SCF: 8.6 # Time prior to 1st pass: 8.6 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45870620 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # d= 0,ls=0.0,diis 1 -575.3963364612 -6.78D+02 4.06D-07 1.76D-09 8.7 # d= 0,ls=0.0,diis 2 -575.3963364609 3.72D-10 2.58D-07 3.55D-09 8.9 # # # Total DFT energy = -575.396336460858 # One electron energy = -996.435945272120 # Coulomb energy = 361.571669398652 # Exchange-Corr. energy = -43.383354301218 # Nuclear repulsion energy = 102.851293713827 # # Numeric. integr. density = 34.000000107433 # # Total iterative time = 0.3s # # # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.216985D+00 # MO Center= 6.5D-01, 4.6D-02, -8.8D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232308 3 Cl py 69 0.333112 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.066083D+00 # MO Center= -1.1D+00, -4.7D-02, 9.0D-01, r^2= 6.4D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.511783 1 O s 10 0.306771 1 O s # 2 -0.170977 1 O s 35 0.162314 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.516856D-01 # MO Center= 4.0D-01, 1.8D-02, -3.5D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.614308 3 Cl s 62 -0.343538 3 Cl s # 64 0.235489 3 Cl s 35 0.203275 2 C s # 61 -0.189803 3 Cl s # # Vector 10 Occ=2.000000D+00 E=-6.760269D-01 # MO Center= -4.1D-02, -2.7D-02, 5.2D-01, r^2= 2.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.408246 2 C s 63 -0.358851 3 Cl s # 62 0.199460 3 Cl s 64 -0.174119 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.581611D-01 # MO Center= -6.9D-01, -4.8D-02, 9.3D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.219253 1 O pz 7 -0.192232 1 O px # 36 0.179243 2 C px 97 0.179567 4 H s # 5 0.152936 1 O pz # # Vector 12 Occ=2.000000D+00 E=-5.005167D-01 # MO Center= -1.6D-02, -4.4D-02, 8.5D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.283143 2 C py 33 0.199582 2 C py # 107 -0.167243 5 H s 117 0.167243 6 H s # 8 0.159781 1 O py 41 0.156589 2 C py # # Vector 13 Occ=2.000000D+00 E=-4.503634D-01 # MO Center= -2.4D-01, -3.0D-03, 5.8D-02, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.305005 3 Cl pz 7 -0.212609 1 O px # 67 -0.200151 3 Cl pz 64 -0.185731 3 Cl s # 38 -0.180746 2 C pz 11 -0.161573 1 O px # 36 0.161526 2 C px # # Vector 14 Occ=2.000000D+00 E=-3.778348D-01 # MO Center= -5.5D-01, -1.9D-02, 3.7D-01, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.258883 1 O pz 76 0.251924 3 Cl pz # 10 -0.229282 1 O s 13 0.202045 1 O pz # 5 0.180755 1 O pz 67 -0.161773 3 Cl pz # 38 -0.160694 2 C pz 6 -0.152485 1 O s # # Vector 15 Occ=2.000000D+00 E=-3.281279D-01 # MO Center= -4.3D-01, -6.2D-03, 1.2D-01, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 -0.364740 3 Cl py 8 0.332035 1 O py # 12 0.299866 1 O py 78 -0.230041 3 Cl py # 4 0.228033 1 O py 66 0.227721 3 Cl py # 72 -0.172029 3 Cl py # # Vector 16 Occ=2.000000D+00 E=-3.174958D-01 # MO Center= 5.9D-01, 4.0D-02, -7.8D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.521236 3 Cl px 77 0.338662 3 Cl px # 65 -0.322859 3 Cl px 71 0.243873 3 Cl px # 76 0.197526 3 Cl pz 43 -0.171060 2 C s # # Vector 17 Occ=2.000000D+00 E=-2.965654D-01 # MO Center= 4.1D-02, 3.3D-04, -6.4D-03, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.418251 3 Cl py 78 0.287154 3 Cl py # 66 -0.257056 3 Cl py 8 0.237480 1 O py # 12 0.223106 1 O py 72 0.195140 3 Cl py # 4 0.163193 1 O py # # Vector 18 Occ=0.000000D+00 E=-2.501811D-02 # MO Center= -7.8D-01, -1.1D-01, 2.2D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.416395 2 C s 80 -1.321466 3 Cl s # 109 -0.974296 5 H s 119 -0.974292 6 H s # 99 -0.780683 4 H s 39 0.650741 2 C s # 98 -0.408767 4 H s 46 -0.394670 2 C pz # 83 -0.376123 3 Cl pz 108 -0.309958 5 H s # # Vector 19 Occ=0.000000D+00 E= 1.855370D-03 # MO Center= -3.1D-01, -2.5D-02, 4.8D-01, r^2= 9.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.977238 2 C s 80 -1.820005 3 Cl s # 99 1.195952 4 H s 46 -0.961509 2 C pz # 83 -0.821388 3 Cl pz 109 -0.571620 5 H s # 119 -0.571629 6 H s 14 -0.447913 1 O s # 98 0.428309 4 H s 44 0.387198 2 C px # # Vector 20 Occ=0.000000D+00 E= 1.248296D-02 # MO Center= 1.0D+00, -2.2D-02, 4.1D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 1.611790 5 H s 119 1.611788 6 H s # 43 -1.376935 2 C s 80 -1.286787 3 Cl s # 46 -1.179215 2 C pz 83 -0.712070 3 Cl pz # 14 0.628377 1 O s 99 -0.570793 4 H s # 39 -0.331933 2 C s 81 0.332756 3 Cl px # # Vector 21 Occ=0.000000D+00 E= 2.263035D-02 # MO Center= 8.9D-01, -8.7D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.561097 5 H s 119 -3.561100 6 H s # 45 1.654236 2 C py 16 -0.243890 1 O py # 82 -0.199050 3 Cl py 108 0.195260 5 H s # 118 -0.195260 6 H s 41 0.168288 2 C py # # Vector 22 Occ=0.000000D+00 E= 5.056588D-02 # MO Center= -2.2D-01, -3.3D-02, 6.3D-01, r^2= 9.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.196686 2 C s 80 -3.185038 3 Cl s # 46 -2.293262 2 C pz 14 -1.202709 1 O s # 83 -0.981453 3 Cl pz 79 0.479914 3 Cl pz # 17 0.464309 1 O pz 98 -0.465309 4 H s # 81 0.458533 3 Cl px 44 -0.447439 2 C px # # Vector 23 Occ=0.000000D+00 E= 7.569024D-02 # MO Center= -8.9D-01, -8.6D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 44 3.403833 2 C px 99 3.379135 4 H s # 80 -1.980597 3 Cl s 14 1.825319 1 O s # 46 -1.284165 2 C pz 109 -1.081708 5 H s # 119 -1.081701 6 H s 39 -0.909998 2 C s # 83 -0.654028 3 Cl pz 15 0.472419 1 O px # # Vector 24 Occ=0.000000D+00 E= 8.127496D-02 # MO Center= 6.7D-01, 3.9D-02, -7.5D-01, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 7.223673 2 C s 109 -2.146206 5 H s # 119 -2.146202 6 H s 83 -1.655852 3 Cl pz # 14 -1.290568 1 O s 46 1.136648 2 C pz # 98 0.966520 4 H s 108 -0.797993 5 H s # 118 -0.797992 6 H s 79 0.741533 3 Cl pz # # Vector 25 Occ=0.000000D+00 E= 9.361041D-02 # MO Center= 6.0D-01, 4.9D-02, -9.5D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.994659 2 C s 81 1.763510 3 Cl px # 98 0.902855 4 H s 14 -0.834864 1 O s # 44 -0.836294 2 C px 83 0.764984 3 Cl pz # 39 -0.673201 2 C s 109 -0.601175 5 H s # 119 -0.601164 6 H s 77 -0.524134 3 Cl px # # Vector 26 Occ=0.000000D+00 E= 9.741897D-02 # MO Center= 7.3D-01, 5.8D-02, -1.1D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 2.087574 3 Cl py 45 -1.011212 2 C py # 78 -0.721973 3 Cl py 109 0.319588 5 H s # 119 -0.319590 6 H s # # Vector 27 Occ=0.000000D+00 E= 1.106382D-01 # MO Center= 8.2D-01, -6.7D-02, 1.3D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 13.130390 2 C s 109 -3.634403 5 H s # 119 -3.634294 6 H s 80 -3.420021 3 Cl s # 14 -2.300604 1 O s 44 1.740813 2 C px # 64 -1.025721 3 Cl s 98 0.781041 4 H s # 108 -0.775690 5 H s 118 -0.775676 6 H s # # Vector 28 Occ=0.000000D+00 E= 1.137032D-01 # MO Center= -2.5D-01, -3.9D-02, 7.4D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 5.987488 5 H s 119 -5.987560 6 H s # 45 5.782784 2 C py 108 1.158547 5 H s # 118 -1.158561 6 H s 82 -0.762212 3 Cl py # 16 -0.384001 1 O py 46 0.300687 2 C pz # 78 -0.221611 3 Cl py # # Vector 29 Occ=0.000000D+00 E= 1.517133D-01 # MO Center= -2.7D-01, -3.3D-02, 6.3D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.242442 2 C s 80 -7.308336 3 Cl s # 83 -2.817622 3 Cl pz 39 -2.275645 2 C s # 109 -2.105826 5 H s 119 -2.105850 6 H s # 98 -2.085774 4 H s 64 1.866326 3 Cl s # 46 -1.775782 2 C pz 99 1.558332 4 H s # # Vector 30 Occ=0.000000D+00 E= 1.552095D-01 # MO Center= -4.8D-01, -4.8D-02, 9.3D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.823971 2 C s 80 -10.011052 3 Cl s # 39 3.977119 2 C s 83 -3.246688 3 Cl pz # 46 -2.781529 2 C pz 64 2.162790 3 Cl s # 44 1.964530 2 C px 14 -1.480404 1 O s # 15 -1.431964 1 O px 108 -1.153000 5 H s # # Vector 31 Occ=0.000000D+00 E= 1.607817D-01 # MO Center= 5.2D-01, -7.2D-02, 1.4D+00, r^2= 7.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 2.758258 5 H s 119 -2.758249 6 H s # 108 -2.328101 5 H s 118 2.328087 6 H s # 41 -1.587924 2 C py 45 0.626645 2 C py # 107 -0.341848 5 H s 117 0.341846 6 H s # 37 -0.326000 2 C py 12 0.244107 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.879689D-01 # MO Center= -5.4D-01, -3.9D-02, 7.4D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 7.336820 3 Cl s 46 4.158889 2 C pz # 39 3.916893 2 C s 83 2.678580 3 Cl pz # 64 -2.405206 3 Cl s 98 -2.002554 4 H s # 109 -1.703688 5 H s 119 -1.703663 6 H s # 44 -1.610227 2 C px 15 -1.591825 1 O px # # Vector 33 Occ=0.000000D+00 E= 1.972305D-01 # MO Center= -4.8D-01, -2.8D-02, 5.4D-01, r^2= 8.1D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.941855 2 C s 80 -8.774098 3 Cl s # 14 -3.466274 1 O s 39 2.757606 2 C s # 108 -2.347476 5 H s 118 -2.347473 6 H s # 46 -2.247929 2 C pz 83 -2.152323 3 Cl pz # 81 2.059151 3 Cl px 99 -1.690276 4 H s # # Vector 34 Occ=0.000000D+00 E= 2.454426D-01 # MO Center= -8.5D-01, -3.0D-02, 5.8D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.678773 2 C py 109 4.429937 5 H s # 119 -4.429957 6 H s 16 -2.607370 1 O py # 108 1.366456 5 H s 118 -1.366469 6 H s # 41 1.292484 2 C py 82 -0.988346 3 Cl py # 107 0.500940 5 H s 117 -0.500944 6 H s # # Vector 35 Occ=0.000000D+00 E= 2.509488D-01 # MO Center= -4.6D-01, -5.7D-02, 1.1D+00, r^2= 9.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.085474 2 C s 80 -8.862274 3 Cl s # 44 3.862342 2 C px 14 3.130378 1 O s # 108 -3.105007 5 H s 118 -3.105003 6 H s # 46 -2.708772 2 C pz 109 -2.464692 5 H s # 119 -2.464655 6 H s 83 -2.309943 3 Cl pz # # Vector 36 Occ=0.000000D+00 E= 2.662158D-01 # MO Center= -1.1D+00, 2.0D-03, -3.9D-02, r^2= 7.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -5.383539 4 H s 80 5.265296 3 Cl s # 17 4.290868 1 O pz 14 3.132784 1 O s # 15 -2.140792 1 O px 39 2.036115 2 C s # 46 1.830643 2 C pz 83 1.653962 3 Cl pz # 64 -1.481657 3 Cl s 99 -1.190551 4 H s # # Vector 37 Occ=0.000000D+00 E= 3.165485D-01 # MO Center= -9.9D-01, -3.5D-02, 6.7D-01, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 16.197060 2 C s 14 -13.839628 1 O s # 39 6.418293 2 C s 80 -6.435718 3 Cl s # 98 4.347396 4 H s 17 -2.064660 1 O pz # 15 -1.931820 1 O px 40 -1.935611 2 C px # 46 -1.933036 2 C pz 109 -1.761505 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.770028D-01 # MO Center= 2.9D-01, -5.3D-04, 1.0D-02, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.148467 2 C py 109 2.581391 5 H s # 119 -2.581402 6 H s 108 2.033676 5 H s # 118 -2.033684 6 H s 16 -1.207638 1 O py # 82 -1.129838 3 Cl py 94 -0.802001 3 Cl dyz # 107 -0.596323 5 H s 117 0.596323 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.983824D-01 # MO Center= 6.5D-01, 3.4D-02, -6.5D-01, r^2= 7.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.298200 2 C s 80 -4.471927 3 Cl s # 83 -2.761219 3 Cl pz 64 2.272129 3 Cl s # 79 2.268117 3 Cl pz 14 -1.762330 1 O s # 108 -1.621445 5 H s 118 -1.621440 6 H s # 109 -1.383651 5 H s 119 -1.383649 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.378068D-01 # MO Center= 2.4D-01, 2.0D-02, -3.8D-01, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.770800 2 C s 98 -3.164562 4 H s # 35 -1.917320 2 C s 17 1.817934 1 O pz # 14 1.435775 1 O s 81 -1.344782 3 Cl px # 77 1.290441 3 Cl px 108 -1.275676 5 H s # 118 -1.275674 6 H s 10 -1.256970 1 O s # # Vector 41 Occ=0.000000D+00 E= 4.387029D-01 # MO Center= 2.6D-01, -1.1D-02, 2.1D-01, r^2= 8.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.085707 2 C s 80 -6.823737 3 Cl s # 39 6.710718 2 C s 14 -5.844600 1 O s # 98 4.332740 4 H s 42 -2.880105 2 C pz # 79 -2.674244 3 Cl pz 17 -2.280407 1 O pz # 35 -2.086188 2 C s 64 -1.549072 3 Cl s # # Vector 42 Occ=0.000000D+00 E= 4.535645D-01 # MO Center= 5.2D-01, 2.5D-02, -4.9D-01, r^2= 2.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.207484 3 Cl dxy 41 -0.783392 2 C py # 78 0.786985 3 Cl py 45 0.644960 2 C py # 82 -0.637515 3 Cl py 94 0.479388 3 Cl dyz # 107 -0.328745 5 H s 117 0.328751 6 H s # 109 0.304803 5 H s 119 -0.304817 6 H s # # Vector 43 Occ=0.000000D+00 E= 4.615263D-01 # MO Center= 3.7D-01, 1.6D-02, -3.0D-01, r^2= 3.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.193095 2 C s 43 2.759071 2 C s # 14 -2.344166 1 O s 40 -1.763651 2 C px # 10 -1.617538 1 O s 35 -1.469815 2 C s # 80 -1.270198 3 Cl s 17 -0.952942 1 O pz # 58 -0.852571 2 C dzz 56 -0.757254 2 C dyy # # Vector 44 Occ=0.000000D+00 E= 4.628852D-01 # MO Center= 5.6D-01, 3.5D-02, -6.8D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.113390 3 Cl py 108 -1.355303 5 H s # 118 1.355305 6 H s 82 -1.154691 3 Cl py # 41 -1.143129 2 C py 45 -1.047565 2 C py # 109 -0.937136 5 H s 119 0.937143 6 H s # 75 -0.905728 3 Cl py 54 -0.519036 2 C dxy # # Vector 45 Occ=0.000000D+00 E= 4.967583D-01 # MO Center= -3.4D-01, -7.0D-03, 1.3D-01, r^2= 6.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -3.621605 4 H s 43 3.576431 2 C s # 64 3.181620 3 Cl s 39 3.072443 2 C s # 80 -2.611205 3 Cl s 40 1.949935 2 C px # 10 1.931344 1 O s 17 1.596558 1 O pz # 77 -1.453097 3 Cl px 63 -1.305185 3 Cl s # # Vector 46 Occ=0.000000D+00 E= 5.063156D-01 # MO Center= 2.8D-01, -3.8D-02, 7.2D-01, r^2= 4.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 108 1.827735 5 H s 118 -1.827763 6 H s # 109 -1.004956 5 H s 119 1.004996 6 H s # 78 0.881491 3 Cl py 82 -0.747173 3 Cl py # 41 0.672729 2 C py 91 -0.562774 3 Cl dxy # 54 0.417426 2 C dxy 75 -0.382568 3 Cl py # # # center of mass # -------------- # x = 0.03204080 y = 0.00697753 z = -0.13419346 # # moments of inertia (a.u.) # ------------------ # 186.458270716950 -7.018524268134 134.985780393943 # -7.018524268134 348.400935285568 9.067342295398 # 134.985780393943 9.067342295398 174.483801138122 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.033678 0.147173 0.147173 -0.260667 # 1 0 1 0 -0.064007 -0.023184 -0.023184 -0.017640 # 1 0 0 1 1.230959 0.445863 0.445863 0.339233 # # 2 2 0 0 -19.557361 -54.358310 -54.358310 89.159260 # 2 1 1 0 0.080856 -1.767865 -1.767865 3.616586 # 2 1 0 1 -1.554890 34.000987 34.000987 -69.556865 # 2 0 2 0 -19.025312 -12.517143 -12.517143 6.008973 # 2 0 1 1 -0.202253 2.349941 2.349941 -4.902136 # 2 0 0 2 -15.146147 -57.590411 -57.590411 100.034675 # # # # NWChem DFT Gradient Module # -------------------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # charge = 0.00 # wavefunction = closed shell # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.544102 -0.075685 1.455653 0.000632 -0.000028 0.000530 # 2 C 0.101519 -0.079352 1.526121 -0.000619 0.000017 -0.000330 # 3 Cl 1.230851 0.086957 -1.672404 -0.000102 -0.000010 0.000201 # 4 H -3.172480 -0.164337 3.160535 0.000146 0.000025 -0.000480 # 5 H 0.865519 -1.818886 2.315734 -0.000028 0.000052 0.000043 # 6 H 0.865523 1.568907 2.491886 -0.000028 -0.000056 0.000037 # # ---------------------------------------- # | Time | 1-e(secs) | 2-e(secs) | # ---------------------------------------- # | CPU | 0.00 | 0.64 | # ---------------------------------------- # | WALL | 0.00 | 0.86 | # ---------------------------------------- # # Step Energy Delta E Gmax Grms Xrms Xmax Walltime # ---- ---------------- -------- -------- -------- -------- -------- -------- #@ 3 -575.39633646 -2.2D-05 0.00078 0.00025 0.00393 0.00996 32.0 # ok # # # # Z-matrix (autoz) # -------- # # Units are Angstrom for bonds and degrees for angles # # Type Name I J K L M Value Gradient # ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- # 1 Stretch 1 2 1.40050 -0.00078 # 2 Stretch 1 4 0.96266 -0.00050 # 3 Stretch 2 3 1.79715 -0.00022 # 4 Stretch 2 5 1.08876 -0.00004 # 5 Stretch 2 6 1.08876 -0.00004 # 6 Bend 1 2 3 107.89499 -0.00002 # 7 Bend 1 2 5 112.49414 -0.00001 # 8 Bend 1 2 6 112.49415 -0.00001 # 9 Bend 2 1 4 108.67976 0.00003 # 10 Bend 3 2 5 106.22276 0.00003 # 11 Bend 3 2 6 106.22280 0.00003 # 12 Bend 5 2 6 111.05642 -0.00002 # 13 Torsion 3 2 1 4 179.99980 -0.00000 # 14 Torsion 4 1 2 5 63.16248 -0.00002 # 15 Torsion 4 1 2 6 -63.16283 0.00002 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Loading old vectors from job with title : # #swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # Time after variat. SCF: 9.8 # Time prior to 1st pass: 9.8 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45870620 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # d= 0,ls=0.0,diis 1 -575.3963371639 -6.78D+02 1.35D-05 4.42D-06 9.9 # d= 0,ls=0.0,diis 2 -575.3963376439 -4.80D-07 5.36D-06 7.04D-07 10.1 # # # Total DFT energy = -575.396337643854 # One electron energy = -996.357073283076 # Coulomb energy = 361.530794333239 # Exchange-Corr. energy = -43.382159734957 # Nuclear repulsion energy = 102.812101040939 # # Numeric. integr. density = 34.000000076791 # # Total iterative time = 0.3s # # # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.217017D+00 # MO Center= 6.5D-01, 4.6D-02, -8.9D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232308 3 Cl py 69 0.333112 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.065760D+00 # MO Center= -1.1D+00, -4.7D-02, 9.0D-01, r^2= 6.4D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.511915 1 O s 10 0.307015 1 O s # 2 -0.171008 1 O s 35 0.162191 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.516716D-01 # MO Center= 4.0D-01, 1.8D-02, -3.5D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.614349 3 Cl s 62 -0.343554 3 Cl s # 64 0.235488 3 Cl s 35 0.203391 2 C s # 61 -0.189815 3 Cl s # # Vector 10 Occ=2.000000D+00 E=-6.760319D-01 # MO Center= -3.9D-02, -2.7D-02, 5.2D-01, r^2= 2.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.408476 2 C s 63 -0.358843 3 Cl s # 62 0.199455 3 Cl s 64 -0.174107 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.579404D-01 # MO Center= -6.9D-01, -4.8D-02, 9.3D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.219411 1 O pz 7 -0.192348 1 O px # 36 0.179155 2 C px 97 0.179655 4 H s # 5 0.153036 1 O pz # # Vector 12 Occ=2.000000D+00 E=-5.004596D-01 # MO Center= -1.5D-02, -4.4D-02, 8.5D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.283201 2 C py 33 0.199633 2 C py # 107 -0.167352 5 H s 117 0.167352 6 H s # 8 0.159499 1 O py 41 0.156673 2 C py # # Vector 13 Occ=2.000000D+00 E=-4.502792D-01 # MO Center= -2.4D-01, -3.0D-03, 5.8D-02, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.305068 3 Cl pz 7 -0.212632 1 O px # 67 -0.200179 3 Cl pz 64 -0.185715 3 Cl s # 38 -0.180749 2 C pz 11 -0.161671 1 O px # 36 0.161522 2 C px # # Vector 14 Occ=2.000000D+00 E=-3.779399D-01 # MO Center= -5.5D-01, -1.9D-02, 3.7D-01, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.258849 1 O pz 76 0.251650 3 Cl pz # 10 -0.229128 1 O s 13 0.202050 1 O pz # 5 0.180730 1 O pz 67 -0.161597 3 Cl pz # 38 -0.160712 2 C pz 6 -0.152525 1 O s # # Vector 15 Occ=2.000000D+00 E=-3.281690D-01 # MO Center= -4.3D-01, -6.4D-03, 1.2D-01, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 -0.364124 3 Cl py 8 0.332435 1 O py # 12 0.300229 1 O py 78 -0.229644 3 Cl py # 4 0.228324 1 O py 66 0.227338 3 Cl py # 72 -0.171740 3 Cl py # # Vector 16 Occ=2.000000D+00 E=-3.175221D-01 # MO Center= 5.9D-01, 4.0D-02, -7.8D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.521102 3 Cl px 77 0.338555 3 Cl px # 65 -0.322774 3 Cl px 71 0.243809 3 Cl px # 76 0.197781 3 Cl pz 43 -0.171021 2 C s # # Vector 17 Occ=2.000000D+00 E=-2.966543D-01 # MO Center= 4.3D-02, 4.7D-04, -9.1D-03, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.418791 3 Cl py 78 0.287466 3 Cl py # 66 -0.257394 3 Cl py 8 0.237130 1 O py # 12 0.222759 1 O py 72 0.195394 3 Cl py # 4 0.162965 1 O py # # Vector 18 Occ=0.000000D+00 E=-2.505633D-02 # MO Center= -7.8D-01, -1.1D-01, 2.2D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.411956 2 C s 80 -1.321068 3 Cl s # 109 -0.973002 5 H s 119 -0.972998 6 H s # 99 -0.779723 4 H s 39 0.649313 2 C s # 98 -0.408924 4 H s 46 -0.395255 2 C pz # 83 -0.376190 3 Cl pz 108 -0.309567 5 H s # # Vector 19 Occ=0.000000D+00 E= 1.735618D-03 # MO Center= -3.1D-01, -2.5D-02, 4.8D-01, r^2= 9.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.968012 2 C s 80 -1.817295 3 Cl s # 99 1.191968 4 H s 46 -0.961552 2 C pz # 83 -0.820453 3 Cl pz 109 -0.566460 5 H s # 119 -0.566468 6 H s 14 -0.446932 1 O s # 98 0.428128 4 H s 44 0.385449 2 C px # # Vector 20 Occ=0.000000D+00 E= 1.242254D-02 # MO Center= 1.0D+00, -2.2D-02, 4.2D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 1.612919 5 H s 119 1.612919 6 H s # 43 -1.386418 2 C s 80 -1.278705 3 Cl s # 46 -1.174770 2 C pz 83 -0.708520 3 Cl pz # 14 0.629554 1 O s 99 -0.571958 4 H s # 39 -0.332980 2 C s 81 0.331271 3 Cl px # # Vector 21 Occ=0.000000D+00 E= 2.261780D-02 # MO Center= 8.9D-01, -8.7D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.560463 5 H s 119 -3.560464 6 H s # 45 1.654260 2 C py 16 -0.243643 1 O py # 82 -0.198929 3 Cl py 108 0.195615 5 H s # 118 -0.195615 6 H s 41 0.168340 2 C py # # Vector 22 Occ=0.000000D+00 E= 5.054548D-02 # MO Center= -2.2D-01, -3.3D-02, 6.3D-01, r^2= 9.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.195176 2 C s 80 -3.184841 3 Cl s # 46 -2.293540 2 C pz 14 -1.202658 1 O s # 83 -0.982568 3 Cl pz 79 0.479773 3 Cl pz # 17 0.464059 1 O pz 98 -0.464305 4 H s # 81 0.460086 3 Cl px 44 -0.448676 2 C px # # Vector 23 Occ=0.000000D+00 E= 7.562952D-02 # MO Center= -8.9D-01, -8.6D-02, 1.6D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 44 3.403481 2 C px 99 3.375008 4 H s # 80 -1.987428 3 Cl s 14 1.815709 1 O s # 46 -1.282243 2 C pz 109 -1.090575 5 H s # 119 -1.090569 6 H s 39 -0.909111 2 C s # 83 -0.662587 3 Cl pz 43 0.477098 2 C s # # Vector 24 Occ=0.000000D+00 E= 8.123640D-02 # MO Center= 6.7D-01, 3.9D-02, -7.5D-01, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 7.210966 2 C s 109 -2.138595 5 H s # 119 -2.138591 6 H s 83 -1.652804 3 Cl pz # 14 -1.294696 1 O s 46 1.140252 2 C pz # 98 0.967994 4 H s 108 -0.796466 5 H s # 118 -0.796466 6 H s 79 0.740185 3 Cl pz # # Vector 25 Occ=0.000000D+00 E= 9.358683D-02 # MO Center= 6.0D-01, 4.9D-02, -9.5D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.982555 2 C s 81 1.761804 3 Cl px # 98 0.901678 4 H s 14 -0.829097 1 O s # 44 -0.830833 2 C px 83 0.765270 3 Cl pz # 39 -0.672341 2 C s 109 -0.599799 5 H s # 119 -0.599789 6 H s 77 -0.524388 3 Cl px # # Vector 26 Occ=0.000000D+00 E= 9.740903D-02 # MO Center= 7.3D-01, 5.8D-02, -1.1D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 2.087368 3 Cl py 45 -1.011138 2 C py # 78 -0.721934 3 Cl py 109 0.319320 5 H s # 119 -0.319321 6 H s # # Vector 27 Occ=0.000000D+00 E= 1.105797D-01 # MO Center= 8.2D-01, -6.7D-02, 1.3D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 13.117805 2 C s 109 -3.632196 5 H s # 119 -3.632101 6 H s 80 -3.411540 3 Cl s # 14 -2.298397 1 O s 44 1.735245 2 C px # 64 -1.026406 3 Cl s 98 0.782406 4 H s # 108 -0.774099 5 H s 118 -0.774085 6 H s # # Vector 28 Occ=0.000000D+00 E= 1.137076D-01 # MO Center= -2.5D-01, -3.9D-02, 7.4D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 5.984037 5 H s 119 -5.984096 6 H s # 45 5.781338 2 C py 108 1.159430 5 H s # 118 -1.159442 6 H s 82 -0.761733 3 Cl py # 16 -0.383622 1 O py 46 0.300609 2 C pz # 78 -0.221622 3 Cl py # # Vector 29 Occ=0.000000D+00 E= 1.516180D-01 # MO Center= -2.7D-01, -3.4D-02, 6.5D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.120178 2 C s 80 -7.191656 3 Cl s # 83 -2.779754 3 Cl pz 39 -2.314039 2 C s # 98 -2.092601 4 H s 109 -2.103017 5 H s # 119 -2.103049 6 H s 64 1.840135 3 Cl s # 46 -1.741519 2 C pz 99 1.563550 4 H s # # Vector 30 Occ=0.000000D+00 E= 1.550760D-01 # MO Center= -4.7D-01, -4.8D-02, 9.2D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.903169 2 C s 80 -10.054733 3 Cl s # 39 3.943795 2 C s 83 -3.267268 3 Cl pz # 46 -2.788551 2 C pz 64 2.173256 3 Cl s # 44 1.987321 2 C px 14 -1.461989 1 O s # 15 -1.429188 1 O px 108 -1.144295 5 H s # # Vector 31 Occ=0.000000D+00 E= 1.607136D-01 # MO Center= 5.2D-01, -7.2D-02, 1.4D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 2.762583 5 H s 119 -2.762567 6 H s # 108 -2.326301 5 H s 118 2.326286 6 H s # 41 -1.587173 2 C py 45 0.631337 2 C py # 107 -0.341883 5 H s 117 0.341880 6 H s # 37 -0.325973 2 C py 12 0.243839 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.878620D-01 # MO Center= -5.3D-01, -3.9D-02, 7.4D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 7.429974 3 Cl s 46 4.181472 2 C pz # 39 3.875330 2 C s 83 2.703255 3 Cl pz # 64 -2.419336 3 Cl s 98 -2.008297 4 H s # 109 -1.698525 5 H s 119 -1.698502 6 H s # 44 -1.594932 2 C px 15 -1.582770 1 O px # # Vector 33 Occ=0.000000D+00 E= 1.969242D-01 # MO Center= -4.9D-01, -2.8D-02, 5.4D-01, r^2= 8.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.925629 2 C s 80 -8.702877 3 Cl s # 14 -3.480741 1 O s 39 2.811453 2 C s # 108 -2.355601 5 H s 118 -2.355595 6 H s # 46 -2.208511 2 C pz 83 -2.127673 3 Cl pz # 81 2.058104 3 Cl px 99 -1.705695 4 H s # # Vector 34 Occ=0.000000D+00 E= 2.454222D-01 # MO Center= -8.5D-01, -3.0D-02, 5.8D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.675517 2 C py 109 4.425867 5 H s # 119 -4.425871 6 H s 16 -2.605978 1 O py # 108 1.367098 5 H s 118 -1.367091 6 H s # 41 1.292121 2 C py 82 -0.987618 3 Cl py # 107 0.500621 5 H s 117 -0.500623 6 H s # # Vector 35 Occ=0.000000D+00 E= 2.508321D-01 # MO Center= -4.6D-01, -5.7D-02, 1.1D+00, r^2= 9.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.128700 2 C s 80 -8.881971 3 Cl s # 44 3.856001 2 C px 14 3.108397 1 O s # 108 -3.108220 5 H s 118 -3.108222 6 H s # 46 -2.717180 2 C pz 109 -2.467006 5 H s # 119 -2.466992 6 H s 83 -2.314909 3 Cl pz # # Vector 36 Occ=0.000000D+00 E= 2.661322D-01 # MO Center= -1.1D+00, 2.0D-03, -3.8D-02, r^2= 7.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -5.366845 4 H s 80 5.268590 3 Cl s # 17 4.282272 1 O pz 14 3.113423 1 O s # 15 -2.140905 1 O px 39 2.036379 2 C s # 46 1.832482 2 C pz 83 1.655586 3 Cl pz # 64 -1.484422 3 Cl s 99 -1.195238 4 H s # # Vector 37 Occ=0.000000D+00 E= 3.164972D-01 # MO Center= -9.9D-01, -3.5D-02, 6.7D-01, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 16.186315 2 C s 14 -13.833774 1 O s # 80 -6.437735 3 Cl s 39 6.404427 2 C s # 98 4.350231 4 H s 17 -2.066754 1 O pz # 15 -1.932118 1 O px 40 -1.929032 2 C px # 46 -1.935317 2 C pz 109 -1.757769 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.769766D-01 # MO Center= 2.9D-01, -5.2D-04, 1.0D-02, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.147461 2 C py 109 2.580252 5 H s # 119 -2.580259 6 H s 108 2.033794 5 H s # 118 -2.033800 6 H s 16 -1.207316 1 O py # 82 -1.129076 3 Cl py 94 -0.802187 3 Cl dyz # 107 -0.596169 5 H s 117 0.596169 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.983613D-01 # MO Center= 6.5D-01, 3.4D-02, -6.5D-01, r^2= 7.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.274629 2 C s 80 -4.460961 3 Cl s # 83 -2.758922 3 Cl pz 64 2.275520 3 Cl s # 79 2.270994 3 Cl pz 14 -1.747649 1 O s # 108 -1.618795 5 H s 118 -1.618791 6 H s # 109 -1.379873 5 H s 119 -1.379870 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.376478D-01 # MO Center= 2.5D-01, 2.0D-02, -3.9D-01, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.895146 2 C s 98 -3.085409 4 H s # 35 -1.953895 2 C s 17 1.774689 1 O pz # 81 -1.334164 3 Cl px 14 1.317507 1 O s # 77 1.308390 3 Cl px 108 -1.302074 5 H s # 118 -1.302071 6 H s 10 -1.246930 1 O s # # Vector 41 Occ=0.000000D+00 E= 4.387522D-01 # MO Center= 2.5D-01, -1.1D-02, 2.2D-01, r^2= 8.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.070079 2 C s 80 -6.821574 3 Cl s # 39 6.602656 2 C s 14 -5.854451 1 O s # 98 4.375623 4 H s 42 -2.872506 2 C pz # 79 -2.671201 3 Cl pz 17 -2.304556 1 O pz # 35 -2.051272 2 C s 64 -1.546069 3 Cl s # # Vector 42 Occ=0.000000D+00 E= 4.535186D-01 # MO Center= 5.2D-01, 2.5D-02, -4.8D-01, r^2= 2.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.206824 3 Cl dxy 41 -0.785007 2 C py # 78 0.788074 3 Cl py 45 0.649218 2 C py # 82 -0.638980 3 Cl py 94 0.479462 3 Cl dyz # 107 -0.330010 5 H s 117 0.330016 6 H s # 109 0.307850 5 H s 119 -0.307862 6 H s # # Vector 43 Occ=0.000000D+00 E= 4.614546D-01 # MO Center= 3.8D-01, 1.6D-02, -3.0D-01, r^2= 3.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.171059 2 C s 43 2.779770 2 C s # 14 -2.353807 1 O s 40 -1.760921 2 C px # 10 -1.609585 1 O s 35 -1.463667 2 C s # 80 -1.278126 3 Cl s 17 -0.960774 1 O pz # 58 -0.849589 2 C dzz 56 -0.754015 2 C dyy # # Vector 44 Occ=0.000000D+00 E= 4.628580D-01 # MO Center= 5.6D-01, 3.5D-02, -6.8D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.111869 3 Cl py 108 -1.357471 5 H s # 118 1.357475 6 H s 82 -1.153500 3 Cl py # 41 -1.142550 2 C py 45 -1.048393 2 C py # 109 -0.936145 5 H s 119 0.936149 6 H s # 75 -0.905162 3 Cl py 54 -0.519525 2 C dxy # # Vector 45 Occ=0.000000D+00 E= 4.965942D-01 # MO Center= -3.4D-01, -7.2D-03, 1.4D-01, r^2= 6.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -3.620971 4 H s 43 3.563685 2 C s # 64 3.189861 3 Cl s 39 3.087484 2 C s # 80 -2.614508 3 Cl s 40 1.944190 2 C px # 10 1.926969 1 O s 17 1.592370 1 O pz # 77 -1.448494 3 Cl px 63 -1.308567 3 Cl s # # Vector 46 Occ=0.000000D+00 E= 5.061734D-01 # MO Center= 2.8D-01, -3.7D-02, 7.2D-01, r^2= 4.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 108 1.823613 5 H s 118 -1.823663 6 H s # 109 -1.005376 5 H s 119 1.005422 6 H s # 78 0.883988 3 Cl py 82 -0.748142 3 Cl py # 41 0.668064 2 C py 91 -0.564430 3 Cl dxy # 54 0.416223 2 C dxy 75 -0.383525 3 Cl py # # # center of mass # -------------- # x = 0.03237672 y = 0.00699058 z = -0.13444422 # # moments of inertia (a.u.) # ------------------ # 186.508256982262 -7.024587372760 135.102157177774 # -7.024587372760 348.682540280706 9.069726122695 # 135.102157177774 9.069726122695 174.720105598032 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.035494 0.142850 0.142850 -0.250206 # 1 0 1 0 -0.064000 -0.023383 -0.023383 -0.017235 # 1 0 0 1 1.230827 0.449688 0.449688 0.331452 # # 2 2 0 0 -19.559706 -54.419515 -54.419515 89.279324 # 2 1 1 0 0.080828 -1.769473 -1.769473 3.619774 # 2 1 0 1 -1.554351 34.031853 34.031853 -69.618058 # 2 0 2 0 -19.024790 -12.518016 -12.518016 6.011243 # 2 0 1 1 -0.202398 2.350532 2.350532 -4.903462 # 2 0 0 2 -15.142848 -57.602510 -57.602510 100.062173 # # Line search: # step= 1.00 grad=-2.2D-06 hess= 1.0D-06 energy= -575.396338 mode=accept # new step= 1.00 predicted energy= -575.396338 # # -------- # Step 4 # -------- # # # Geometry "geometry" -> "geometry" # --------------------------------- # # Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) # # No. Tag Charge X Y Z # ---- ---------------- ---------- -------------- -------------- -------------- # 1 O 8.0000 -1.34708850 -0.04004947 0.77027526 # 2 C 6.0000 0.05394525 -0.04198958 0.80755268 # 3 Cl 17.0000 0.65196789 0.04602793 -0.88523425 # 4 H 1.0000 -1.67931152 -0.08699404 1.67307752 # 5 H 1.0000 0.45824417 -0.96267678 1.22527492 # 6 H 1.0000 0.45824623 0.83040900 1.31850858 # # Atomic Mass # ----------- # # O 15.994910 # C 12.000000 # Cl 34.968850 # H 1.007825 # # # Effective nuclear repulsion energy (a.u.) 102.8121010409 # # Nuclear Dipole moment (a.u.) # ---------------------------- # X Y Z # ---------------- ---------------- ---------------- # -0.2502062192 -0.0172347208 0.3314520812 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Loading old vectors from job with title : # #swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # Time after variat. SCF: 10.1 # Time prior to 1st pass: 10.1 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45870620 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # d= 0,ls=0.0,diis 1 -575.3963376364 -6.78D+02 7.59D-06 7.60D-07 10.3 # d= 0,ls=0.0,diis 2 -575.3963375177 1.19D-07 4.76D-06 2.08D-06 10.4 # # # Total DFT energy = -575.396337517703 # One electron energy = -996.356235392852 # Coulomb energy = 361.529833027450 # Exchange-Corr. energy = -43.382036193241 # Nuclear repulsion energy = 102.812101040939 # # Numeric. integr. density = 34.000000077598 # # Total iterative time = 0.3s # # # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.217031D+00 # MO Center= 6.5D-01, 4.6D-02, -8.9D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232309 3 Cl py 69 0.333112 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.065647D+00 # MO Center= -1.1D+00, -4.7D-02, 9.0D-01, r^2= 6.4D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.511876 1 O s 10 0.307011 1 O s # 2 -0.171000 1 O s 35 0.162205 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.516540D-01 # MO Center= 4.0D-01, 1.8D-02, -3.5D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.614405 3 Cl s 62 -0.343584 3 Cl s # 64 0.235514 3 Cl s 35 0.203314 2 C s # 61 -0.189832 3 Cl s # # Vector 10 Occ=2.000000D+00 E=-6.759878D-01 # MO Center= -3.9D-02, -2.7D-02, 5.2D-01, r^2= 2.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.408499 2 C s 63 -0.358772 3 Cl s # 62 0.199415 3 Cl s 64 -0.174091 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.578586D-01 # MO Center= -6.9D-01, -4.8D-02, 9.3D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.219387 1 O pz 7 -0.192354 1 O px # 36 0.179154 2 C px 97 0.179677 4 H s # 5 0.153018 1 O pz # # Vector 12 Occ=2.000000D+00 E=-5.004070D-01 # MO Center= -1.5D-02, -4.4D-02, 8.5D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.283197 2 C py 33 0.199631 2 C py # 107 -0.167372 5 H s 117 0.167373 6 H s # 8 0.159424 1 O py 41 0.156683 2 C py # # Vector 13 Occ=2.000000D+00 E=-4.502227D-01 # MO Center= -2.4D-01, -3.0D-03, 5.8D-02, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.305220 3 Cl pz 7 -0.212564 1 O px # 67 -0.200275 3 Cl pz 64 -0.185733 3 Cl s # 38 -0.180820 2 C pz 11 -0.161623 1 O px # 36 0.161483 2 C px # # Vector 14 Occ=2.000000D+00 E=-3.778737D-01 # MO Center= -5.5D-01, -1.9D-02, 3.7D-01, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.258910 1 O pz 76 0.251491 3 Cl pz # 10 -0.229241 1 O s 13 0.202109 1 O pz # 5 0.180770 1 O pz 67 -0.161493 3 Cl pz # 38 -0.160586 2 C pz 6 -0.152587 1 O s # # Vector 15 Occ=2.000000D+00 E=-3.281067D-01 # MO Center= -4.3D-01, -6.2D-03, 1.2D-01, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 -0.364741 3 Cl py 8 0.332082 1 O py # 12 0.299921 1 O py 78 -0.230073 3 Cl py # 4 0.228079 1 O py 66 0.227717 3 Cl py # 72 -0.172029 3 Cl py # # Vector 16 Occ=2.000000D+00 E=-3.175209D-01 # MO Center= 5.9D-01, 4.0D-02, -7.8D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.521096 3 Cl px 77 0.338551 3 Cl px # 65 -0.322770 3 Cl px 71 0.243808 3 Cl px # 76 0.197788 3 Cl pz 43 -0.171023 2 C s # # Vector 17 Occ=2.000000D+00 E=-2.966192D-01 # MO Center= 4.1D-02, 3.5D-04, -6.7D-03, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.418246 3 Cl py 78 0.287119 3 Cl py # 66 -0.257054 3 Cl py 8 0.237626 1 O py # 12 0.223225 1 O py 72 0.195138 3 Cl py # 4 0.163304 1 O py # # Vector 18 Occ=0.000000D+00 E=-2.504222D-02 # MO Center= -7.8D-01, -1.1D-01, 2.2D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.412983 2 C s 80 -1.321302 3 Cl s # 109 -0.973354 5 H s 119 -0.973351 6 H s # 99 -0.779764 4 H s 39 0.649454 2 C s # 98 -0.408795 4 H s 46 -0.395243 2 C pz # 83 -0.376249 3 Cl pz 108 -0.309633 5 H s # # Vector 19 Occ=0.000000D+00 E= 1.751438D-03 # MO Center= -3.1D-01, -2.5D-02, 4.8D-01, r^2= 9.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.968553 2 C s 80 -1.817376 3 Cl s # 99 1.192397 4 H s 46 -0.961533 2 C pz # 83 -0.820541 3 Cl pz 109 -0.566827 5 H s # 119 -0.566834 6 H s 14 -0.447124 1 O s # 98 0.428154 4 H s 44 0.385514 2 C px # # Vector 20 Occ=0.000000D+00 E= 1.243165D-02 # MO Center= 1.0D+00, -2.2D-02, 4.2D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 1.612597 5 H s 119 1.612597 6 H s # 43 -1.384691 2 C s 80 -1.279729 3 Cl s # 46 -1.175285 2 C pz 83 -0.709016 3 Cl pz # 14 0.629302 1 O s 99 -0.571898 4 H s # 39 -0.332732 2 C s 81 0.331539 3 Cl px # # Vector 21 Occ=0.000000D+00 E= 2.262435D-02 # MO Center= 8.9D-01, -8.7D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.560749 5 H s 119 -3.560749 6 H s # 45 1.654484 2 C py 16 -0.243643 1 O py # 82 -0.199012 3 Cl py 108 0.195569 5 H s # 118 -0.195570 6 H s 41 0.168294 2 C py # # Vector 22 Occ=0.000000D+00 E= 5.055632D-02 # MO Center= -2.2D-01, -3.3D-02, 6.3D-01, r^2= 9.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.195364 2 C s 80 -3.184301 3 Cl s # 46 -2.293229 2 C pz 14 -1.202931 1 O s # 83 -0.982370 3 Cl pz 79 0.479848 3 Cl pz # 17 0.464066 1 O pz 98 -0.464255 4 H s # 81 0.459972 3 Cl px 44 -0.448816 2 C px # # Vector 23 Occ=0.000000D+00 E= 7.564120D-02 # MO Center= -8.9D-01, -8.6D-02, 1.6D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 44 3.403703 2 C px 99 3.374950 4 H s # 80 -1.987702 3 Cl s 14 1.815782 1 O s # 46 -1.282384 2 C pz 109 -1.090957 5 H s # 119 -1.090951 6 H s 39 -0.909270 2 C s # 83 -0.662390 3 Cl pz 43 0.478101 2 C s # # Vector 24 Occ=0.000000D+00 E= 8.124079D-02 # MO Center= 6.7D-01, 3.9D-02, -7.5D-01, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 7.210941 2 C s 109 -2.138876 5 H s # 119 -2.138873 6 H s 83 -1.652738 3 Cl pz # 14 -1.294517 1 O s 46 1.140704 2 C pz # 98 0.967655 4 H s 108 -0.796469 5 H s # 118 -0.796469 6 H s 79 0.740229 3 Cl pz # # Vector 25 Occ=0.000000D+00 E= 9.359017D-02 # MO Center= 6.0D-01, 4.9D-02, -9.5D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.982663 2 C s 81 1.762112 3 Cl px # 98 0.901771 4 H s 14 -0.829900 1 O s # 44 -0.832198 2 C px 83 0.765485 3 Cl pz # 39 -0.672232 2 C s 109 -0.599692 5 H s # 119 -0.599682 6 H s 77 -0.524400 3 Cl px # # Vector 26 Occ=0.000000D+00 E= 9.740892D-02 # MO Center= 7.3D-01, 5.8D-02, -1.1D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 2.087361 3 Cl py 45 -1.011023 2 C py # 78 -0.721928 3 Cl py 109 0.319575 5 H s # 119 -0.319576 6 H s # # Vector 27 Occ=0.000000D+00 E= 1.105914D-01 # MO Center= 8.2D-01, -6.7D-02, 1.3D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 13.118842 2 C s 109 -3.632357 5 H s # 119 -3.632263 6 H s 80 -3.411943 3 Cl s # 14 -2.298624 1 O s 44 1.735405 2 C px # 64 -1.026505 3 Cl s 98 0.782472 4 H s # 108 -0.774225 5 H s 118 -0.774211 6 H s # # Vector 28 Occ=0.000000D+00 E= 1.137189D-01 # MO Center= -2.5D-01, -3.9D-02, 7.4D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 5.984370 5 H s 119 -5.984429 6 H s # 45 5.781774 2 C py 108 1.159422 5 H s # 118 -1.159435 6 H s 82 -0.761848 3 Cl py # 16 -0.383799 1 O py 46 0.300631 2 C pz # 78 -0.221606 3 Cl py # # Vector 29 Occ=0.000000D+00 E= 1.516313D-01 # MO Center= -2.7D-01, -3.3D-02, 6.4D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.137362 2 C s 80 -7.207955 3 Cl s # 83 -2.784995 3 Cl pz 39 -2.308972 2 C s # 109 -2.103283 5 H s 119 -2.103314 6 H s # 98 -2.091408 4 H s 64 1.843810 3 Cl s # 46 -1.746519 2 C pz 99 1.562565 4 H s # # Vector 30 Occ=0.000000D+00 E= 1.550924D-01 # MO Center= -4.8D-01, -4.8D-02, 9.2D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.891909 2 C s 80 -10.047935 3 Cl s # 39 3.947531 2 C s 83 -3.264279 3 Cl pz # 46 -2.787424 2 C pz 64 2.171418 3 Cl s # 44 1.985166 2 C px 14 -1.463609 1 O s # 15 -1.429310 1 O px 108 -1.145563 5 H s # # Vector 31 Occ=0.000000D+00 E= 1.607329D-01 # MO Center= 5.2D-01, -7.2D-02, 1.4D+00, r^2= 7.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 2.762057 5 H s 119 -2.762041 6 H s # 108 -2.326551 5 H s 118 2.326536 6 H s # 41 -1.587336 2 C py 45 0.630838 2 C py # 107 -0.341882 5 H s 117 0.341880 6 H s # 37 -0.325966 2 C py 12 0.243854 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.878800D-01 # MO Center= -5.3D-01, -3.9D-02, 7.4D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 7.420972 3 Cl s 46 4.179098 2 C pz # 39 3.878380 2 C s 83 2.700783 3 Cl pz # 64 -2.417953 3 Cl s 98 -2.008439 4 H s # 109 -1.699151 5 H s 119 -1.699128 6 H s # 44 -1.595724 2 C px 15 -1.583463 1 O px # # Vector 33 Occ=0.000000D+00 E= 1.969574D-01 # MO Center= -4.9D-01, -2.8D-02, 5.4D-01, r^2= 8.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.927152 2 C s 80 -8.708543 3 Cl s # 14 -3.479583 1 O s 39 2.807411 2 C s # 108 -2.355273 5 H s 118 -2.355266 6 H s # 46 -2.211777 2 C pz 83 -2.129553 3 Cl pz # 81 2.058056 3 Cl px 99 -1.704133 4 H s # # Vector 34 Occ=0.000000D+00 E= 2.454388D-01 # MO Center= -8.5D-01, -3.0D-02, 5.8D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.675101 2 C py 109 4.425537 5 H s # 119 -4.425541 6 H s 16 -2.605965 1 O py # 108 1.366954 5 H s 118 -1.366947 6 H s # 41 1.292129 2 C py 82 -0.987520 3 Cl py # 107 0.500664 5 H s 117 -0.500666 6 H s # # Vector 35 Occ=0.000000D+00 E= 2.508534D-01 # MO Center= -4.6D-01, -5.7D-02, 1.1D+00, r^2= 9.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.123805 2 C s 80 -8.879270 3 Cl s # 44 3.856304 2 C px 14 3.109981 1 O s # 108 -3.107627 5 H s 118 -3.107629 6 H s # 46 -2.716366 2 C pz 109 -2.466632 5 H s # 119 -2.466618 6 H s 83 -2.314265 3 Cl pz # # Vector 36 Occ=0.000000D+00 E= 2.661446D-01 # MO Center= -1.1D+00, 2.0D-03, -3.8D-02, r^2= 7.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -5.367256 4 H s 80 5.267901 3 Cl s # 17 4.282541 1 O pz 14 3.114522 1 O s # 15 -2.140652 1 O px 39 2.036041 2 C s # 46 1.832184 2 C pz 83 1.655336 3 Cl pz # 64 -1.484195 3 Cl s 99 -1.194963 4 H s # # Vector 37 Occ=0.000000D+00 E= 3.165200D-01 # MO Center= -9.9D-01, -3.5D-02, 6.7D-01, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 16.186103 2 C s 14 -13.833347 1 O s # 80 -6.437259 3 Cl s 39 6.405003 2 C s # 98 4.349742 4 H s 17 -2.066404 1 O pz # 15 -1.932215 1 O px 40 -1.929382 2 C px # 46 -1.935154 2 C pz 109 -1.757923 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.769873D-01 # MO Center= 2.9D-01, -5.2D-04, 1.0D-02, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.147469 2 C py 109 2.580260 5 H s # 119 -2.580266 6 H s 108 2.033760 5 H s # 118 -2.033766 6 H s 16 -1.207402 1 O py # 82 -1.129092 3 Cl py 94 -0.802246 3 Cl dyz # 107 -0.596146 5 H s 117 0.596146 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.983675D-01 # MO Center= 6.5D-01, 3.4D-02, -6.5D-01, r^2= 7.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.272213 2 C s 80 -4.459184 3 Cl s # 83 -2.758596 3 Cl pz 64 2.275538 3 Cl s # 79 2.271537 3 Cl pz 14 -1.746600 1 O s # 108 -1.618547 5 H s 118 -1.618543 6 H s # 109 -1.379723 5 H s 119 -1.379721 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.376656D-01 # MO Center= 2.6D-01, 2.0D-02, -3.9D-01, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.917694 2 C s 98 -3.069020 4 H s # 35 -1.961132 2 C s 17 1.766271 1 O pz # 81 -1.332557 3 Cl px 77 1.313445 3 Cl px # 108 -1.306471 5 H s 118 -1.306469 6 H s # 14 1.297417 1 O s 10 -1.242425 1 O s # # Vector 41 Occ=0.000000D+00 E= 4.387648D-01 # MO Center= 2.4D-01, -1.2D-02, 2.2D-01, r^2= 8.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.069082 2 C s 80 -6.823560 3 Cl s # 39 6.581584 2 C s 14 -5.860104 1 O s # 98 4.387085 4 H s 42 -2.870935 2 C pz # 79 -2.670932 3 Cl pz 17 -2.311344 1 O pz # 35 -2.044241 2 C s 64 -1.544955 3 Cl s # # Vector 42 Occ=0.000000D+00 E= 4.535212D-01 # MO Center= 5.2D-01, 2.5D-02, -4.8D-01, r^2= 2.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.206859 3 Cl dxy 41 -0.785131 2 C py # 78 0.788540 3 Cl py 45 0.648954 2 C py # 82 -0.639232 3 Cl py 94 0.479347 3 Cl dyz # 107 -0.329956 5 H s 117 0.329962 6 H s # 109 0.307631 5 H s 119 -0.307643 6 H s # # Vector 43 Occ=0.000000D+00 E= 4.614636D-01 # MO Center= 3.8D-01, 1.6D-02, -3.0D-01, r^2= 3.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.171423 2 C s 43 2.776592 2 C s # 14 -2.351053 1 O s 40 -1.760271 2 C px # 10 -1.609592 1 O s 35 -1.463958 2 C s # 80 -1.276751 3 Cl s 17 -0.959646 1 O pz # 58 -0.849698 2 C dzz 56 -0.754123 2 C dyy # # Vector 44 Occ=0.000000D+00 E= 4.628631D-01 # MO Center= 5.6D-01, 3.5D-02, -6.8D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.111874 3 Cl py 108 -1.357076 5 H s # 118 1.357079 6 H s 82 -1.153495 3 Cl py # 41 -1.142088 2 C py 45 -1.048634 2 C py # 109 -0.936596 5 H s 119 0.936600 6 H s # 75 -0.905190 3 Cl py 54 -0.519411 2 C dxy # # Vector 45 Occ=0.000000D+00 E= 4.966114D-01 # MO Center= -3.4D-01, -7.1D-03, 1.4D-01, r^2= 6.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -3.620507 4 H s 43 3.565031 2 C s # 64 3.189091 3 Cl s 39 3.084212 2 C s # 80 -2.613875 3 Cl s 40 1.944306 2 C px # 10 1.927116 1 O s 17 1.592788 1 O pz # 77 -1.449049 3 Cl px 63 -1.308219 3 Cl s # # Vector 46 Occ=0.000000D+00 E= 5.061971D-01 # MO Center= 2.8D-01, -3.7D-02, 7.2D-01, r^2= 4.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 108 1.823961 5 H s 118 -1.824011 6 H s # 109 -1.004967 5 H s 119 1.005012 6 H s # 78 0.883600 3 Cl py 82 -0.747971 3 Cl py # 41 0.668236 2 C py 91 -0.564255 3 Cl dxy # 54 0.416336 2 C dxy 75 -0.383333 3 Cl py # # # center of mass # -------------- # x = 0.03237672 y = 0.00699058 z = -0.13444422 # # moments of inertia (a.u.) # ------------------ # 186.508256982262 -7.024587372760 135.102157177774 # -7.024587372760 348.682540280706 9.069726122695 # 135.102157177774 9.069726122695 174.720105598032 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.035063 0.142635 0.142635 -0.250206 # 1 0 1 0 -0.064008 -0.023387 -0.023387 -0.017235 # 1 0 0 1 1.230987 0.449767 0.449767 0.331452 # # 2 2 0 0 -19.561202 -54.420263 -54.420263 89.279324 # 2 1 1 0 0.080790 -1.769492 -1.769492 3.619774 # 2 1 0 1 -1.553625 34.032217 34.032217 -69.618058 # 2 0 2 0 -19.025833 -12.518538 -12.518538 6.011243 # 2 0 1 1 -0.202323 2.350570 2.350570 -4.903462 # 2 0 0 2 -15.145341 -57.603757 -57.603757 100.062173 # # # # NWChem DFT Gradient Module # -------------------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # charge = 0.00 # wavefunction = closed shell # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000114 -0.000007 0.000131 # 2 C 0.101942 -0.079349 1.526053 -0.000188 0.000013 -0.000249 # 3 Cl 1.232041 0.086980 -1.672850 0.000010 -0.000003 0.000053 # 4 H -3.173439 -0.164395 3.161658 -0.000032 0.000003 -0.000055 # 5 H 0.865956 -1.819195 2.315434 0.000048 -0.000028 0.000059 # 6 H 0.865960 1.569245 2.491620 0.000048 0.000022 0.000061 # # ---------------------------------------- # | Time | 1-e(secs) | 2-e(secs) | # ---------------------------------------- # | CPU | 0.00 | 0.62 | # ---------------------------------------- # | WALL | 0.00 | 0.85 | # ---------------------------------------- # # Step Energy Delta E Gmax Grms Xrms Xmax Walltime # ---- ---------------- -------- -------- -------- -------- -------- -------- #@ 4 -575.39633752 -1.1D-06 0.00008 0.00004 0.00063 0.00153 34.1 # ok ok ok ok # # # # Z-matrix (autoz) # -------- # # Units are Angstrom for bonds and degrees for angles # # Type Name I J K L M Value Gradient # ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- # 1 Stretch 1 2 1.40153 -0.00008 # 2 Stretch 1 4 0.96313 -0.00004 # 3 Stretch 2 3 1.79747 -0.00005 # 4 Stretch 2 5 1.08886 0.00006 # 5 Stretch 2 6 1.08886 0.00006 # 6 Bend 1 2 3 107.90669 0.00004 # 7 Bend 1 2 5 112.49157 0.00000 # 8 Bend 1 2 6 112.49156 0.00000 # 9 Bend 2 1 4 108.65192 0.00005 # 10 Bend 3 2 5 106.21011 -0.00001 # 11 Bend 3 2 6 106.21013 -0.00001 # 12 Bend 5 2 6 111.07372 -0.00004 # 13 Torsion 3 2 1 4 179.99982 -0.00000 # 14 Torsion 4 1 2 5 63.17211 -0.00002 # 15 Torsion 4 1 2 6 -63.17245 0.00002 # # # ---------------------- # Optimization converged # ---------------------- # # # Step Energy Delta E Gmax Grms Xrms Xmax Walltime # ---- ---------------- -------- -------- -------- -------- -------- -------- #@ 4 -575.39633752 -1.1D-06 0.00008 0.00004 0.00063 0.00153 34.1 # ok ok ok ok # # # # Z-matrix (autoz) # -------- # # Units are Angstrom for bonds and degrees for angles # # Type Name I J K L M Value Gradient # ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- # 1 Stretch 1 2 1.40153 -0.00008 # 2 Stretch 1 4 0.96313 -0.00004 # 3 Stretch 2 3 1.79747 -0.00005 # 4 Stretch 2 5 1.08886 0.00006 # 5 Stretch 2 6 1.08886 0.00006 # 6 Bend 1 2 3 107.90669 0.00004 # 7 Bend 1 2 5 112.49157 0.00000 # 8 Bend 1 2 6 112.49156 0.00000 # 9 Bend 2 1 4 108.65192 0.00005 # 10 Bend 3 2 5 106.21011 -0.00001 # 11 Bend 3 2 6 106.21013 -0.00001 # 12 Bend 5 2 6 111.07372 -0.00004 # 13 Torsion 3 2 1 4 179.99982 -0.00000 # 14 Torsion 4 1 2 5 63.17211 -0.00002 # 15 Torsion 4 1 2 6 -63.17245 0.00002 # # # # Geometry "geometry" -> "geometry" # --------------------------------- # # Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) # # No. Tag Charge X Y Z # ---- ---------------- ---------- -------------- -------------- -------------- # 1 O 8.0000 -1.34708850 -0.04004947 0.77027526 # 2 C 6.0000 0.05394525 -0.04198958 0.80755268 # 3 Cl 17.0000 0.65196789 0.04602793 -0.88523425 # 4 H 1.0000 -1.67931152 -0.08699404 1.67307752 # 5 H 1.0000 0.45824417 -0.96267678 1.22527492 # 6 H 1.0000 0.45824623 0.83040900 1.31850858 # # Atomic Mass # ----------- # # O 15.994910 # C 12.000000 # Cl 34.968850 # H 1.007825 # # # Effective nuclear repulsion energy (a.u.) 102.8121010409 # # Nuclear Dipole moment (a.u.) # ---------------------------- # X Y Z # ---------------- ---------------- ---------------- # -0.2502062192 -0.0172347208 0.3314520812 # # # Final and change from initial internal coordinates # -------------------------------------------------- # # # # Z-matrix (autoz) # -------- # # Units are Angstrom for bonds and degrees for angles # # Type Name I J K L M Value Change # ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- # 1 Stretch 1 2 1.40153 -0.01210 # 2 Stretch 1 4 0.96313 -0.00737 # 3 Stretch 2 3 1.79747 0.03301 # 4 Stretch 2 5 1.08886 -0.00397 # 5 Stretch 2 6 1.08886 -0.00398 # 6 Bend 1 2 3 107.90669 -1.03743 # 7 Bend 1 2 5 112.49157 2.71688 # 8 Bend 1 2 6 112.49156 2.71746 # 9 Bend 2 1 4 108.65192 1.97922 # 10 Bend 3 2 5 106.21011 -2.78057 # 11 Bend 3 2 6 106.21013 -2.78018 # 12 Bend 5 2 6 111.07372 0.73491 # 13 Torsion 3 2 1 4 179.99982 -0.00024 # 14 Torsion 4 1 2 5 63.17211 2.44766 # 15 Torsion 4 1 2 6 -63.17245 -2.44732 # # ============================================================================== # internuclear distances # ------------------------------------------------------------------------------ # center one | center two | atomic units | angstroms # ------------------------------------------------------------------------------ # 2 C | 1 O | 2.64851 | 1.40153 # 3 Cl | 2 C | 3.39673 | 1.79747 # 4 H | 1 O | 1.82006 | 0.96313 # 5 H | 2 C | 2.05765 | 1.08886 # 6 H | 2 C | 2.05765 | 1.08886 # ------------------------------------------------------------------------------ # number of included internuclear distances: 5 # ============================================================================== # # # # ============================================================================== # internuclear angles # ------------------------------------------------------------------------------ # center 1 | center 2 | center 3 | degrees # ------------------------------------------------------------------------------ # 2 C | 1 O | 4 H | 108.65 # 1 O | 2 C | 3 Cl | 107.91 # 1 O | 2 C | 5 H | 112.49 # 1 O | 2 C | 6 H | 112.49 # 3 Cl | 2 C | 5 H | 106.21 # 3 Cl | 2 C | 6 H | 106.21 # 5 H | 2 C | 6 H | 111.07 # ------------------------------------------------------------------------------ # number of included internuclear angles: 7 # ============================================================================== # # # # # Task times cpu: 10.7s wall: 15.5s # # # NWChem Input Module # ------------------- # # # # # NWChem Nuclear Hessian and Frequency Analysis # --------------------------------------------- # # # # NWChem Finite-difference Hessian # -------------------------------- # # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Loading old vectors from job with title : # #swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # Time after variat. SCF: 11.3 # Time prior to 1st pass: 11.3 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45870620 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # d= 0,ls=0.0,diis 1 -575.3963377061 -6.78D+02 3.40D-07 1.60D-09 11.4 # d= 0,ls=0.0,diis 2 -575.3963377059 1.69D-10 2.06D-07 3.24D-09 11.5 # # # Total DFT energy = -575.396337705940 # One electron energy = -996.359269086165 # Coulomb energy = 361.533227375125 # Exchange-Corr. energy = -43.382397035840 # Nuclear repulsion energy = 102.812101040939 # # Numeric. integr. density = 34.000000076094 # # Total iterative time = 0.3s # # # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.217037D+00 # MO Center= 6.5D-01, 4.6D-02, -8.9D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232309 3 Cl py 69 0.333112 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.065650D+00 # MO Center= -1.1D+00, -4.7D-02, 9.0D-01, r^2= 6.4D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.511875 1 O s 10 0.307010 1 O s # 2 -0.171000 1 O s 35 0.162208 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.516573D-01 # MO Center= 4.0D-01, 1.8D-02, -3.5D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.614404 3 Cl s 62 -0.343584 3 Cl s # 64 0.235512 3 Cl s 35 0.203315 2 C s # 61 -0.189832 3 Cl s # # Vector 10 Occ=2.000000D+00 E=-6.759914D-01 # MO Center= -3.9D-02, -2.7D-02, 5.2D-01, r^2= 2.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.408501 2 C s 63 -0.358774 3 Cl s # 62 0.199416 3 Cl s 64 -0.174091 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.578612D-01 # MO Center= -6.9D-01, -4.8D-02, 9.3D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.219386 1 O pz 7 -0.192355 1 O px # 36 0.179156 2 C px 97 0.179677 4 H s # 5 0.153017 1 O pz # # Vector 12 Occ=2.000000D+00 E=-5.004109D-01 # MO Center= -1.5D-02, -4.4D-02, 8.5D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.283200 2 C py 33 0.199633 2 C py # 107 -0.167372 5 H s 117 0.167372 6 H s # 8 0.159421 1 O py 41 0.156683 2 C py # # Vector 13 Occ=2.000000D+00 E=-4.502255D-01 # MO Center= -2.4D-01, -3.0D-03, 5.8D-02, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.305224 3 Cl pz 7 -0.212560 1 O px # 67 -0.200278 3 Cl pz 64 -0.185734 3 Cl s # 38 -0.180825 2 C pz 11 -0.161620 1 O px # 36 0.161482 2 C px # # Vector 14 Occ=2.000000D+00 E=-3.778754D-01 # MO Center= -5.5D-01, -1.9D-02, 3.7D-01, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.258914 1 O pz 76 0.251485 3 Cl pz # 10 -0.229246 1 O s 13 0.202111 1 O pz # 5 0.180773 1 O pz 67 -0.161489 3 Cl pz # 38 -0.160583 2 C pz 6 -0.152591 1 O s # # Vector 15 Occ=2.000000D+00 E=-3.281082D-01 # MO Center= -4.3D-01, -6.2D-03, 1.2D-01, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 -0.364749 3 Cl py 8 0.332078 1 O py # 12 0.299917 1 O py 78 -0.230078 3 Cl py # 4 0.228076 1 O py 66 0.227721 3 Cl py # 72 -0.172033 3 Cl py # # Vector 16 Occ=2.000000D+00 E=-3.175233D-01 # MO Center= 5.9D-01, 4.0D-02, -7.8D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.521097 3 Cl px 77 0.338550 3 Cl px # 65 -0.322771 3 Cl px 71 0.243809 3 Cl px # 76 0.197788 3 Cl pz 43 -0.171024 2 C s # # Vector 17 Occ=2.000000D+00 E=-2.966214D-01 # MO Center= 4.1D-02, 3.5D-04, -6.7D-03, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.418240 3 Cl py 78 0.287113 3 Cl py # 66 -0.257050 3 Cl py 8 0.237633 1 O py # 12 0.223231 1 O py 72 0.195135 3 Cl py # 4 0.163309 1 O py # # Vector 18 Occ=0.000000D+00 E=-2.504296D-02 # MO Center= -7.8D-01, -1.1D-01, 2.2D+00, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.412962 2 C s 80 -1.321329 3 Cl s # 109 -0.973346 5 H s 119 -0.973343 6 H s # 99 -0.779736 4 H s 39 0.649460 2 C s # 98 -0.408786 4 H s 46 -0.395263 2 C pz # 83 -0.376261 3 Cl pz 108 -0.309630 5 H s # # Vector 19 Occ=0.000000D+00 E= 1.749502D-03 # MO Center= -3.1D-01, -2.5D-02, 4.8D-01, r^2= 9.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.968236 2 C s 80 -1.817356 3 Cl s # 99 1.192345 4 H s 46 -0.961562 2 C pz # 83 -0.820547 3 Cl pz 109 -0.566656 5 H s # 119 -0.566663 6 H s 14 -0.447062 1 O s # 98 0.428160 4 H s 44 0.385497 2 C px # # Vector 20 Occ=0.000000D+00 E= 1.243061D-02 # MO Center= 1.0D+00, -2.2D-02, 4.2D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 1.612640 5 H s 119 1.612640 6 H s # 43 -1.384914 2 C s 80 -1.279523 3 Cl s # 46 -1.175169 2 C pz 83 -0.708921 3 Cl pz # 14 0.629346 1 O s 99 -0.571991 4 H s # 39 -0.332763 2 C s 81 0.331499 3 Cl px # # Vector 21 Occ=0.000000D+00 E= 2.262383D-02 # MO Center= 8.9D-01, -8.7D-02, 1.7D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.560724 5 H s 119 -3.560725 6 H s # 45 1.654470 2 C py 16 -0.243642 1 O py # 82 -0.199011 3 Cl py 108 0.195577 5 H s # 118 -0.195577 6 H s 41 0.168298 2 C py # # Vector 22 Occ=0.000000D+00 E= 5.055523D-02 # MO Center= -2.2D-01, -3.3D-02, 6.3D-01, r^2= 9.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.195372 2 C s 80 -3.184359 3 Cl s # 46 -2.293266 2 C pz 14 -1.202908 1 O s # 83 -0.982417 3 Cl pz 79 0.479850 3 Cl pz # 17 0.464061 1 O pz 98 -0.464239 4 H s # 81 0.459995 3 Cl px 44 -0.448782 2 C px # # Vector 23 Occ=0.000000D+00 E= 7.564032D-02 # MO Center= -8.9D-01, -8.6D-02, 1.6D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 44 3.403708 2 C px 99 3.374928 4 H s # 80 -1.987699 3 Cl s 14 1.815730 1 O s # 46 -1.282324 2 C pz 109 -1.091021 5 H s # 119 -1.091016 6 H s 39 -0.909266 2 C s # 83 -0.662467 3 Cl pz 43 0.478322 2 C s # # Vector 24 Occ=0.000000D+00 E= 8.124004D-02 # MO Center= 6.7D-01, 3.9D-02, -7.5D-01, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 7.210743 2 C s 109 -2.138777 5 H s # 119 -2.138774 6 H s 83 -1.652704 3 Cl pz # 14 -1.294567 1 O s 46 1.140769 2 C pz # 98 0.967672 4 H s 108 -0.796449 5 H s # 118 -0.796449 6 H s 79 0.740212 3 Cl pz # # Vector 25 Occ=0.000000D+00 E= 9.358970D-02 # MO Center= 6.0D-01, 4.9D-02, -9.5D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.982607 2 C s 81 1.762102 3 Cl px # 98 0.901766 4 H s 14 -0.829867 1 O s # 44 -0.832160 2 C px 83 0.765483 3 Cl pz # 39 -0.672230 2 C s 109 -0.599693 5 H s # 119 -0.599683 6 H s 77 -0.524398 3 Cl px # # Vector 26 Occ=0.000000D+00 E= 9.740850D-02 # MO Center= 7.3D-01, 5.8D-02, -1.1D+00, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 2.087360 3 Cl py 45 -1.011033 2 C py # 78 -0.721926 3 Cl py 109 0.319557 5 H s # 119 -0.319558 6 H s # # Vector 27 Occ=0.000000D+00 E= 1.105904D-01 # MO Center= 8.2D-01, -6.7D-02, 1.3D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 13.118941 2 C s 109 -3.632410 5 H s # 119 -3.632315 6 H s 80 -3.411942 3 Cl s # 14 -2.298625 1 O s 44 1.735409 2 C px # 64 -1.026495 3 Cl s 98 0.782454 4 H s # 108 -0.774221 5 H s 118 -0.774208 6 H s # # Vector 28 Occ=0.000000D+00 E= 1.137185D-01 # MO Center= -2.5D-01, -3.9D-02, 7.4D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 5.984381 5 H s 119 -5.984440 6 H s # 45 5.781776 2 C py 108 1.159421 5 H s # 118 -1.159433 6 H s 82 -0.761845 3 Cl py # 16 -0.383801 1 O py 46 0.300632 2 C pz # 78 -0.221607 3 Cl py # # Vector 29 Occ=0.000000D+00 E= 1.516306D-01 # MO Center= -2.7D-01, -3.3D-02, 6.4D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.136918 2 C s 80 -7.207705 3 Cl s # 83 -2.784924 3 Cl pz 39 -2.309068 2 C s # 109 -2.103228 5 H s 119 -2.103259 6 H s # 98 -2.091414 4 H s 64 1.843779 3 Cl s # 46 -1.746466 2 C pz 99 1.562594 4 H s # # Vector 30 Occ=0.000000D+00 E= 1.550916D-01 # MO Center= -4.8D-01, -4.8D-02, 9.2D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.892056 2 C s 80 -10.048035 3 Cl s # 39 3.947421 2 C s 83 -3.264323 3 Cl pz # 46 -2.787453 2 C pz 64 2.171425 3 Cl s # 44 1.985264 2 C px 14 -1.463551 1 O s # 15 -1.429288 1 O px 108 -1.145531 5 H s # # Vector 31 Occ=0.000000D+00 E= 1.607311D-01 # MO Center= 5.2D-01, -7.2D-02, 1.4D+00, r^2= 7.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 2.762050 5 H s 119 -2.762035 6 H s # 108 -2.326542 5 H s 118 2.326527 6 H s # 41 -1.587325 2 C py 45 0.630820 2 C py # 107 -0.341884 5 H s 117 0.341882 6 H s # 37 -0.325967 2 C py 12 0.243852 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.878796D-01 # MO Center= -5.3D-01, -3.9D-02, 7.4D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 7.421192 3 Cl s 46 4.179149 2 C pz # 39 3.878261 2 C s 83 2.700829 3 Cl pz # 64 -2.417967 3 Cl s 98 -2.008481 4 H s # 109 -1.699150 5 H s 119 -1.699127 6 H s # 44 -1.595651 2 C px 15 -1.583446 1 O px # # Vector 33 Occ=0.000000D+00 E= 1.969554D-01 # MO Center= -4.9D-01, -2.8D-02, 5.4D-01, r^2= 8.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.927262 2 C s 80 -8.708381 3 Cl s # 14 -3.479655 1 O s 39 2.807613 2 C s # 108 -2.355307 5 H s 118 -2.355301 6 H s # 46 -2.211657 2 C pz 83 -2.129493 3 Cl pz # 81 2.058064 3 Cl px 99 -1.704206 4 H s # # Vector 34 Occ=0.000000D+00 E= 2.454383D-01 # MO Center= -8.5D-01, -3.0D-02, 5.8D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.675078 2 C py 109 4.425529 5 H s # 119 -4.425533 6 H s 16 -2.605958 1 O py # 108 1.366931 5 H s 118 -1.366925 6 H s # 41 1.292118 2 C py 82 -0.987515 3 Cl py # 107 0.500663 5 H s 117 -0.500666 6 H s # # Vector 35 Occ=0.000000D+00 E= 2.508526D-01 # MO Center= -4.6D-01, -5.7D-02, 1.1D+00, r^2= 9.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 14.123882 2 C s 80 -8.879293 3 Cl s # 44 3.856290 2 C px 14 3.109970 1 O s # 108 -3.107630 5 H s 118 -3.107633 6 H s # 46 -2.716378 2 C pz 109 -2.466643 5 H s # 119 -2.466629 6 H s 83 -2.314269 3 Cl pz # # Vector 36 Occ=0.000000D+00 E= 2.661440D-01 # MO Center= -1.1D+00, 2.0D-03, -3.8D-02, r^2= 7.2D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -5.367221 4 H s 80 5.267935 3 Cl s # 17 4.282519 1 O pz 14 3.114467 1 O s # 15 -2.140666 1 O px 39 2.036042 2 C s # 46 1.832196 2 C pz 83 1.655346 3 Cl pz # 64 -1.484195 3 Cl s 99 -1.194977 4 H s # # Vector 37 Occ=0.000000D+00 E= 3.165194D-01 # MO Center= -9.9D-01, -3.5D-02, 6.7D-01, r^2= 7.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 16.186034 2 C s 14 -13.833324 1 O s # 80 -6.437248 3 Cl s 39 6.404919 2 C s # 98 4.349749 4 H s 17 -2.066409 1 O pz # 15 -1.932196 1 O px 40 -1.929362 2 C px # 46 -1.935160 2 C pz 109 -1.757909 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.769854D-01 # MO Center= 2.9D-01, -5.2D-04, 1.0D-02, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.147500 2 C py 109 2.580287 5 H s # 119 -2.580293 6 H s 108 2.033761 5 H s # 118 -2.033767 6 H s 16 -1.207415 1 O py # 82 -1.129096 3 Cl py 94 -0.802246 3 Cl dyz # 107 -0.596139 5 H s 117 0.596139 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.983660D-01 # MO Center= 6.5D-01, 3.4D-02, -6.5D-01, r^2= 7.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 10.272298 2 C s 80 -4.459246 3 Cl s # 83 -2.758610 3 Cl pz 64 2.275543 3 Cl s # 79 2.271523 3 Cl pz 14 -1.746633 1 O s # 108 -1.618550 5 H s 118 -1.618546 6 H s # 109 -1.379730 5 H s 119 -1.379728 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.376636D-01 # MO Center= 2.6D-01, 2.0D-02, -3.9D-01, r^2= 5.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.917432 2 C s 98 -3.069165 4 H s # 35 -1.961044 2 C s 17 1.766355 1 O pz # 81 -1.332570 3 Cl px 77 1.313375 3 Cl px # 108 -1.306425 5 H s 118 -1.306422 6 H s # 14 1.297599 1 O s 10 -1.242499 1 O s # # Vector 41 Occ=0.000000D+00 E= 4.387629D-01 # MO Center= 2.4D-01, -1.2D-02, 2.2D-01, r^2= 8.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.069089 2 C s 80 -6.823530 3 Cl s # 39 6.581774 2 C s 14 -5.860035 1 O s # 98 4.386943 4 H s 42 -2.870956 2 C pz # 79 -2.670942 3 Cl pz 17 -2.311270 1 O pz # 35 -2.044303 2 C s 64 -1.544969 3 Cl s # # Vector 42 Occ=0.000000D+00 E= 4.535192D-01 # MO Center= 5.2D-01, 2.5D-02, -4.8D-01, r^2= 2.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.206866 3 Cl dxy 41 -0.785113 2 C py # 78 0.788493 3 Cl py 45 0.648974 2 C py # 82 -0.639206 3 Cl py 94 0.479350 3 Cl dyz # 107 -0.329953 5 H s 117 0.329959 6 H s # 109 0.307654 5 H s 119 -0.307667 6 H s # # Vector 43 Occ=0.000000D+00 E= 4.614616D-01 # MO Center= 3.8D-01, 1.6D-02, -3.0D-01, r^2= 3.9D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 5.171268 2 C s 43 2.776552 2 C s # 14 -2.351099 1 O s 40 -1.760279 2 C px # 10 -1.609594 1 O s 35 -1.463906 2 C s # 80 -1.276735 3 Cl s 17 -0.959699 1 O pz # 58 -0.849673 2 C dzz 56 -0.754094 2 C dyy # # Vector 44 Occ=0.000000D+00 E= 4.628616D-01 # MO Center= 5.6D-01, 3.5D-02, -6.8D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.111881 3 Cl py 108 -1.357102 5 H s # 118 1.357106 6 H s 82 -1.153500 3 Cl py # 41 -1.142124 2 C py 45 -1.048629 2 C py # 109 -0.936578 5 H s 119 0.936582 6 H s # 75 -0.905190 3 Cl py 54 -0.519415 2 C dxy # # Vector 45 Occ=0.000000D+00 E= 4.966099D-01 # MO Center= -3.4D-01, -7.1D-03, 1.4D-01, r^2= 6.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 98 -3.620497 4 H s 43 3.564906 2 C s # 64 3.189052 3 Cl s 39 3.084245 2 C s # 80 -2.613835 3 Cl s 40 1.944328 2 C px # 10 1.927104 1 O s 17 1.592785 1 O pz # 77 -1.449049 3 Cl px 63 -1.308205 3 Cl s # # Vector 46 Occ=0.000000D+00 E= 5.061947D-01 # MO Center= 2.8D-01, -3.7D-02, 7.2D-01, r^2= 4.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 108 1.823968 5 H s 118 -1.824019 6 H s # 109 -1.004977 5 H s 119 1.005022 6 H s # 78 0.883626 3 Cl py 82 -0.747990 3 Cl py # 41 0.668236 2 C py 91 -0.564251 3 Cl dxy # 54 0.416335 2 C dxy 75 -0.383344 3 Cl py # # # center of mass # -------------- # x = 0.03237672 y = 0.00699058 z = -0.13444422 # # moments of inertia (a.u.) # ------------------ # 186.508256982262 -7.024587372760 135.102157177774 # -7.024587372760 348.682540280706 9.069726122695 # 135.102157177774 9.069726122695 174.720105598032 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.035056 0.142631 0.142631 -0.250206 # 1 0 1 0 -0.064008 -0.023387 -0.023387 -0.017235 # 1 0 0 1 1.230976 0.449762 0.449762 0.331452 # # 2 2 0 0 -19.561068 -54.420196 -54.420196 89.279324 # 2 1 1 0 0.080791 -1.769491 -1.769491 3.619774 # 2 1 0 1 -1.553645 34.032207 34.032207 -69.618058 # 2 0 2 0 -19.025759 -12.518501 -12.518501 6.011243 # 2 0 1 1 -0.202323 2.350569 2.350569 -4.903462 # 2 0 0 2 -15.145256 -57.603714 -57.603714 100.062173 # # # Saving state for dft with suffix hess # /dtemp/bylaska/SNWC/tntjob_10455/dft-b3lyp-H3C1O1Cl1-10455.movecs # # # initial hessian # # zero matrix # # # atom: 1 xyz: 1(+) wall time: 34.6 date: Sat Nov 22 12:07:33 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 11.6 # Time prior to 1st pass: 11.6 # # # Total DFT energy = -575.396315337345 # One electron energy = -996.580354417641 # Coulomb energy = 361.643080428516 # Exchange-Corr. energy = -43.383977718459 # Nuclear repulsion energy = 102.924936370239 # # Numeric. integr. density = 34.000000309397 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.535628 -0.075683 1.455609 0.004352 0.000065 -0.001244 # 2 C 0.101942 -0.079349 1.526053 0.000000 0.000000 0.000000 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 1 xyz: 1(-) wall time: 36.1 date: Sat Nov 22 12:07:34 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 12.7 # Time prior to 1st pass: 12.7 # # # Total DFT energy = -575.396318124920 # One electron energy = -996.139036651788 # Coulomb energy = 361.423741041399 # Exchange-Corr. energy = -43.380841986272 # Nuclear repulsion energy = 102.699819471741 # # Numeric. integr. density = 33.999999839703 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.555628 -0.075683 1.455609 -0.003999 -0.000079 0.001516 # 2 C 0.101942 -0.079349 1.526053 0.000000 0.000000 0.000000 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 1 xyz: 2(+) wall time: 37.5 date: Sat Nov 22 12:07:36 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 13.8 # Time prior to 1st pass: 13.8 # # # Total DFT energy = -575.396335604729 # One electron energy = -996.360740468699 # Coulomb energy = 361.534460718217 # Exchange-Corr. energy = -43.382368243665 # Nuclear repulsion energy = 102.812312389417 # # Numeric. integr. density = 34.000000071321 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.065683 1.455609 0.000191 0.000426 -0.000142 # 2 C 0.101942 -0.079349 1.526053 0.000000 0.000000 0.000000 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 1 xyz: 2(-) wall time: 38.9 date: Sat Nov 22 12:07:37 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 14.9 # Time prior to 1st pass: 14.9 # # # Total DFT energy = -575.396335497224 # One electron energy = -996.357068694460 # Coulomb energy = 361.531810161796 # Exchange-Corr. energy = -43.382450216635 # Nuclear repulsion energy = 102.811373252075 # # Numeric. integr. density = 34.000000060746 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.085683 1.455609 0.000043 -0.000433 0.000376 # 2 C 0.101942 -0.079349 1.526053 0.000000 0.000000 0.000000 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 1 xyz: 3(+) wall time: 40.4 date: Sat Nov 22 12:07:39 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 16.0 # Time prior to 1st pass: 16.0 # # # Total DFT energy = -575.396309051561 # One electron energy = -996.334403747810 # Coulomb energy = 361.519755238092 # Exchange-Corr. energy = -43.384709243819 # Nuclear repulsion energy = 102.803048701976 # # Numeric. integr. density = 34.000000012356 # # Total iterative time = 0.7s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.465609 -0.001307 -0.000273 0.005631 # 2 C 0.101942 -0.079349 1.526053 0.000000 0.000000 0.000000 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 1 xyz: 3(-) wall time: 42.1 date: Sat Nov 22 12:07:40 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 17.4 # Time prior to 1st pass: 17.4 # # # Total DFT energy = -575.396312139307 # One electron energy = -996.383760416738 # Coulomb energy = 361.546424316429 # Exchange-Corr. energy = -43.380092118219 # Nuclear repulsion energy = 102.821116079221 # # Numeric. integr. density = 34.000000218400 # # Total iterative time = 0.7s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.445609 0.001459 0.000248 -0.005216 # 2 C 0.101942 -0.079349 1.526053 0.000000 0.000000 0.000000 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 2 xyz: 1(+) wall time: 43.8 date: Sat Nov 22 12:07:42 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 18.8 # Time prior to 1st pass: 18.8 # # # Total DFT energy = -575.396317750626 # One electron energy = -996.297339802149 # Coulomb energy = 361.503118829799 # Exchange-Corr. energy = -43.381865882551 # Nuclear repulsion energy = 102.779769104274 # # Numeric. integr. density = 33.999999936064 # # Total iterative time = 0.7s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 -0.002222 -0.000013 0.000250 # 2 C 0.111942 -0.079349 1.526053 0.004165 -0.000026 0.000504 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 2 xyz: 1(-) wall time: 45.7 date: Sat Nov 22 12:07:44 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 20.2 # Time prior to 1st pass: 20.2 # # # Total DFT energy = -575.396313604155 # One electron energy = -996.421441467415 # Coulomb energy = 361.563355088947 # Exchange-Corr. energy = -43.382938886890 # Nuclear repulsion energy = 102.844711661204 # # Numeric. integr. density = 34.000000161915 # # Total iterative time = 0.7s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.002546 -0.000001 0.000015 # 2 C 0.091942 -0.079349 1.526053 -0.004651 0.000052 -0.000995 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 2 xyz: 2(+) wall time: 47.6 date: Sat Nov 22 12:07:46 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 21.8 # Time prior to 1st pass: 21.8 # # # Total DFT energy = -575.396307747975 # One electron energy = -996.366077959621 # Coulomb energy = 361.536587090332 # Exchange-Corr. energy = -43.382415963195 # Nuclear repulsion energy = 102.815599084509 # # Numeric. integr. density = 34.000000089521 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000142 -0.000678 0.000142 # 2 C 0.101942 -0.069349 1.526053 -0.000186 0.005975 -0.000102 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 2 xyz: 2(-) wall time: 49.2 date: Sat Nov 22 12:07:47 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 23.0 # Time prior to 1st pass: 23.0 # # # Total DFT energy = -575.396307963730 # One electron energy = -996.351660550434 # Coulomb energy = 361.529540728745 # Exchange-Corr. energy = -43.382404795662 # Nuclear repulsion energy = 102.808216653621 # # Numeric. integr. density = 34.000000076877 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000085 0.000665 0.000121 # 2 C 0.101942 -0.089349 1.526053 -0.000111 -0.005962 -0.000310 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 2 xyz: 3(+) wall time: 50.8 date: Sat Nov 22 12:07:49 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 24.3 # Time prior to 1st pass: 24.3 # # # Total DFT energy = -575.396320558113 # One electron energy = -996.220706052317 # Coulomb energy = 361.465519756362 # Exchange-Corr. energy = -43.382296648553 # Nuclear repulsion energy = 102.741162386395 # # Numeric. integr. density = 33.999999944221 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 -0.000446 0.000003 -0.000737 # 2 C 0.101942 -0.079349 1.536053 0.000565 0.000124 0.003671 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 2 xyz: 3(-) wall time: 52.5 date: Sat Nov 22 12:07:51 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 25.5 # Time prior to 1st pass: 25.5 # # # Total DFT energy = -575.396315410553 # One electron energy = -996.498001552997 # Coulomb energy = 361.601052756397 # Exchange-Corr. energy = -43.382513984021 # Nuclear repulsion energy = 102.883147370069 # # Numeric. integr. density = 34.000000195801 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000675 -0.000017 0.001003 # 2 C 0.101942 -0.079349 1.516053 -0.000908 -0.000087 -0.004214 # 3 Cl 1.232041 0.086980 -1.672850 0.000000 0.000000 0.000000 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 3 xyz: 1(+) wall time: 54.1 date: Sat Nov 22 12:07:52 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 26.8 # Time prior to 1st pass: 26.8 # # # Total DFT energy = -575.396334952814 # One electron energy = -996.205125819119 # Coulomb energy = 361.455315715205 # Exchange-Corr. energy = -43.381589818113 # Nuclear repulsion energy = 102.735064969214 # # Numeric. integr. density = 34.000000031262 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 -0.000103 -0.000026 0.000496 # 2 C 0.101942 -0.079349 1.526053 -0.000487 0.000006 -0.000117 # 3 Cl 1.242041 0.086980 -1.672850 0.000509 0.000025 -0.000477 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 3 xyz: 1(-) wall time: 55.7 date: Sat Nov 22 12:07:54 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 28.0 # Time prior to 1st pass: 28.0 # # # Total DFT energy = -575.396335074279 # One electron energy = -996.513083755189 # Coulomb energy = 361.610936714741 # Exchange-Corr. energy = -43.383204788978 # Nuclear repulsion energy = 102.889016755147 # # Numeric. integr. density = 34.000000117618 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000338 0.000012 -0.000235 # 2 C 0.101942 -0.079349 1.526053 0.000112 0.000020 -0.000382 # 3 Cl 1.222041 0.086980 -1.672850 -0.000492 -0.000031 0.000588 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 3 xyz: 2(+) wall time: 57.4 date: Sat Nov 22 12:07:56 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 29.3 # Time prior to 1st pass: 29.3 # # # Total DFT energy = -575.396336565951 # One electron energy = -996.344774204035 # Coulomb energy = 361.526018493113 # Exchange-Corr. energy = -43.382302776900 # Nuclear repulsion energy = 102.804721921870 # # Numeric. integr. density = 34.000000077350 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000098 0.000036 0.000140 # 2 C 0.101942 -0.079349 1.526053 -0.000193 -0.000368 -0.000207 # 3 Cl 1.232041 0.096980 -1.672850 0.000038 0.000228 -0.000034 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 3 xyz: 2(-) wall time: 59.1 date: Sat Nov 22 12:07:57 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 30.6 # Time prior to 1st pass: 30.6 # # # Total DFT energy = -575.396336504810 # One electron energy = -996.372910933580 # Coulomb energy = 361.539985495589 # Exchange-Corr. energy = -43.382490475307 # Nuclear repulsion energy = 102.819079408488 # # Numeric. integr. density = 34.000000075513 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000133 -0.000049 0.000124 # 2 C 0.101942 -0.079349 1.526053 -0.000183 0.000394 -0.000288 # 3 Cl 1.232041 0.076980 -1.672850 -0.000019 -0.000233 0.000138 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 3 xyz: 3(+) wall time: 66.8 date: Sat Nov 22 12:08:05 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 31.9 # Time prior to 1st pass: 31.9 # # # Total DFT energy = -575.396327874889 # One electron energy = -996.632179839362 # Coulomb energy = 361.669646603988 # Exchange-Corr. energy = -43.384223083543 # Nuclear repulsion energy = 102.950428444029 # # Numeric. integr. density = 34.000000058633 # # Total iterative time = 0.5s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000379 0.000001 0.000034 # 2 C 0.101942 -0.079349 1.526053 -0.000098 0.000058 -0.001491 # 3 Cl 1.232041 0.086980 -1.662850 -0.000534 -0.000088 0.001910 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 3 xyz: 3(-) wall time: 68.6 date: Sat Nov 22 12:08:07 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 33.3 # Time prior to 1st pass: 33.3 # # # Total DFT energy = -575.396329208138 # One electron energy = -996.087219904008 # Coulomb energy = 361.397180662668 # Exchange-Corr. energy = -43.380584717488 # Nuclear repulsion energy = 102.674294750691 # # Numeric. integr. density = 34.000000090370 # # Total iterative time = 0.5s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 -0.000147 -0.000014 0.000231 # 2 C 0.101942 -0.079349 1.526053 -0.000264 -0.000030 0.000958 # 3 Cl 1.232041 0.086980 -1.682850 0.000536 0.000080 -0.001762 # 4 H -3.173439 -0.164395 3.161658 0.000000 0.000000 0.000000 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 4 xyz: 1(+) wall time: 70.4 date: Sat Nov 22 12:08:09 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 34.7 # Time prior to 1st pass: 34.7 # # # Total DFT energy = -575.396331764714 # One electron energy = -996.382778404560 # Coulomb energy = 361.541225599510 # Exchange-Corr. energy = -43.382769928788 # Nuclear repulsion energy = 102.827990969123 # # Numeric. integr. density = 34.000000024940 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 -0.000774 -0.000068 0.001306 # 2 C 0.101942 -0.079349 1.526053 -0.000412 -0.000010 0.000185 # 3 Cl 1.232041 0.086980 -1.672850 -0.000040 -0.000003 0.000056 # 4 H -3.163439 -0.164395 3.161658 0.001113 0.000086 -0.001655 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 4 xyz: 1(-) wall time: 72.1 date: Sat Nov 22 12:08:10 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 36.0 # Time prior to 1st pass: 36.0 # # # Total DFT energy = -575.396331080620 # One electron energy = -996.335597530224 # Coulomb energy = 361.525140236442 # Exchange-Corr. energy = -43.382022211571 # Nuclear repulsion energy = 102.796148424732 # # Numeric. integr. density = 34.000000122705 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.001022 0.000054 -0.001037 # 2 C 0.101942 -0.079349 1.526053 0.000033 0.000035 -0.000679 # 3 Cl 1.232041 0.086980 -1.672850 0.000057 -0.000003 0.000052 # 4 H -3.183439 -0.164395 3.161658 -0.001187 -0.000080 0.001535 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 4 xyz: 2(+) wall time: 73.7 date: Sat Nov 22 12:08:12 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 37.2 # Time prior to 1st pass: 37.2 # # # Total DFT energy = -575.396337701170 # One electron energy = -996.361255228919 # Coulomb energy = 361.533898869973 # Exchange-Corr. energy = -43.382449065864 # Nuclear repulsion energy = 102.813467723639 # # Numeric. integr. density = 34.000000068028 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000032 0.000004 0.000356 # 2 C 0.101942 -0.079349 1.526053 -0.000196 -0.000006 -0.000245 # 3 Cl 1.232041 0.086980 -1.672850 0.000011 0.000001 0.000051 # 4 H -3.173439 -0.154395 3.161658 0.000052 -0.000002 -0.000282 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 4 xyz: 2(-) wall time: 75.4 date: Sat Nov 22 12:08:14 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 38.5 # Time prior to 1st pass: 38.5 # # # Total DFT energy = -575.396337740154 # One electron energy = -996.357153367546 # Coulomb energy = 361.532593231065 # Exchange-Corr. energy = -43.382360705782 # Nuclear repulsion energy = 102.810583102109 # # Numeric. integr. density = 34.000000078074 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000210 -0.000013 -0.000119 # 2 C 0.101942 -0.079349 1.526053 -0.000179 0.000031 -0.000252 # 3 Cl 1.232041 0.086980 -1.672850 0.000007 -0.000006 0.000056 # 4 H -3.173439 -0.174395 3.161658 -0.000125 0.000003 0.000197 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 4 xyz: 3(+) wall time: 77.0 date: Sat Nov 22 12:08:15 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 39.8 # Time prior to 1st pass: 39.8 # # # Total DFT energy = -575.396315671095 # One electron energy = -996.309795224579 # Coulomb energy = 361.509057966365 # Exchange-Corr. energy = -43.380047243351 # Nuclear repulsion energy = 102.784468830470 # # Numeric. integr. density = 34.000000222398 # # Total iterative time = 0.7s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.001786 0.000227 -0.004373 # 2 C 0.101942 -0.079349 1.526053 -0.000269 0.000013 -0.000269 # 3 Cl 1.232041 0.086980 -1.672850 0.000022 -0.000004 0.000072 # 4 H -3.173439 -0.164395 3.171658 -0.001605 -0.000230 0.004441 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 4 xyz: 3(-) wall time: 79.0 date: Sat Nov 22 12:08:17 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 41.3 # Time prior to 1st pass: 41.3 # # # Total DFT energy = -575.396314027041 # One electron energy = -996.408891595698 # Coulomb energy = 361.557395686501 # Exchange-Corr. energy = -43.384765319994 # Nuclear repulsion energy = 102.839947202150 # # Numeric. integr. density = 34.000000010069 # # Total iterative time = 0.7s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 -0.001628 -0.000252 0.004789 # 2 C 0.101942 -0.079349 1.526053 -0.000104 0.000013 -0.000230 # 3 Cl 1.232041 0.086980 -1.672850 -0.000004 -0.000002 0.000036 # 4 H -3.173439 -0.164395 3.151658 0.001614 0.000247 -0.004703 # 5 H 0.865956 -1.819195 2.315434 0.000000 0.000000 0.000000 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 5 xyz: 1(+) wall time: 80.9 date: Sat Nov 22 12:08:19 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 42.8 # Time prior to 1st pass: 42.8 # # # Total DFT energy = -575.396332191889 # One electron energy = -996.340696387270 # Coulomb energy = 361.523323332896 # Exchange-Corr. energy = -43.381522105009 # Nuclear repulsion energy = 102.802562967494 # # Numeric. integr. density = 34.000000053617 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 -0.000210 0.000288 0.000010 # 2 C 0.101942 -0.079349 1.526053 -0.000961 0.000710 -0.000591 # 3 Cl 1.232041 0.086980 -1.672850 0.000042 -0.000068 0.000137 # 4 H -3.173439 -0.164395 3.161658 -0.000020 0.000002 -0.000072 # 5 H 0.875956 -1.819195 2.315434 0.001026 -0.000875 0.000420 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 5 xyz: 1(-) wall time: 82.6 date: Sat Nov 22 12:08:21 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 44.1 # Time prior to 1st pass: 44.1 # # # Total DFT energy = -575.396333157923 # One electron energy = -996.377697269128 # Coulomb energy = 361.543040840959 # Exchange-Corr. energy = -43.383272205535 # Nuclear repulsion energy = 102.821595475781 # # Numeric. integr. density = 34.000000079239 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000446 -0.000305 0.000256 # 2 C 0.101942 -0.079349 1.526053 0.000579 -0.000689 0.000097 # 3 Cl 1.232041 0.086980 -1.672850 -0.000024 0.000063 -0.000030 # 4 H -3.173439 -0.164395 3.161658 -0.000043 0.000004 -0.000039 # 5 H 0.855956 -1.819195 2.315434 -0.000928 0.000828 -0.000308 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 5 xyz: 2(+) wall time: 84.2 date: Sat Nov 22 12:08:22 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 45.4 # Time prior to 1st pass: 45.4 # # # Total DFT energy = -575.396324475290 # One electron energy = -996.394123203492 # Coulomb energy = 361.550624642496 # Exchange-Corr. energy = -43.384017237699 # Nuclear repulsion energy = 102.831191323406 # # Numeric. integr. density = 34.000000051130 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000162 0.000089 0.000100 # 2 C 0.101942 -0.079349 1.526053 0.000564 -0.002548 0.000607 # 3 Cl 1.232041 0.086980 -1.672850 -0.000005 0.000040 0.000049 # 4 H -3.173439 -0.164395 3.161658 -0.000023 0.000006 -0.000053 # 5 H 0.865956 -1.809195 2.315434 -0.000823 0.002594 -0.000855 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 5 xyz: 2(-) wall time: 85.9 date: Sat Nov 22 12:08:24 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 46.6 # Time prior to 1st pass: 46.6 # # # Total DFT energy = -575.396324144485 # One electron energy = -996.324425341703 # Coulomb energy = 361.515810918194 # Exchange-Corr. energy = -43.380789677223 # Nuclear repulsion energy = 102.793079956247 # # Numeric. integr. density = 34.000000100225 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000069 -0.000101 0.000164 # 2 C 0.101942 -0.079349 1.526053 -0.000906 0.002518 -0.001068 # 3 Cl 1.232041 0.086980 -1.672850 0.000023 -0.000045 0.000057 # 4 H -3.173439 -0.164395 3.161658 -0.000041 -0.000000 -0.000058 # 5 H 0.865956 -1.829195 2.315434 0.000885 -0.002592 0.000937 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 5 xyz: 3(+) wall time: 87.5 date: Sat Nov 22 12:08:26 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 47.9 # Time prior to 1st pass: 47.9 # # # Total DFT energy = -575.396332426416 # One electron energy = -996.331886028993 # Coulomb energy = 361.519290872747 # Exchange-Corr. energy = -43.381624648665 # Nuclear repulsion energy = 102.797887378495 # # Numeric. integr. density = 34.000000144333 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000102 -0.000014 0.000190 # 2 C 0.101942 -0.079349 1.526053 -0.000579 0.000821 -0.001071 # 3 Cl 1.232041 0.086980 -1.672850 0.000015 0.000197 -0.000205 # 4 H -3.173439 -0.164395 3.161658 -0.000038 0.000012 -0.000048 # 5 H 0.865956 -1.819195 2.325434 0.000410 -0.000916 0.000968 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 5 xyz: 3(-) wall time: 89.2 date: Sat Nov 22 12:08:27 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 49.2 # Time prior to 1st pass: 49.2 # # # Total DFT energy = -575.396333592395 # One electron energy = -996.386532811891 # Coulomb energy = 361.547078449065 # Exchange-Corr. energy = -43.383168373263 # Nuclear repulsion energy = 102.826289143694 # # Numeric. integr. density = 34.000000007711 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000130 0.000001 0.000074 # 2 C 0.101942 -0.079349 1.526053 0.000208 -0.000802 0.000568 # 3 Cl 1.232041 0.086980 -1.672850 0.000002 -0.000204 0.000314 # 4 H -3.173439 -0.164395 3.161658 -0.000025 -0.000007 -0.000063 # 5 H 0.865956 -1.819195 2.305434 -0.000318 0.000870 -0.000848 # 6 H 0.865960 1.569245 2.491620 0.000000 0.000000 0.000000 # # atom: 6 xyz: 1(+) wall time: 95.1 date: Sat Nov 22 12:08:33 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 50.4 # Time prior to 1st pass: 50.4 # # # Total DFT energy = -575.396332191856 # One electron energy = -996.340696308549 # Coulomb energy = 361.523323291849 # Exchange-Corr. energy = -43.381522101106 # Nuclear repulsion energy = 102.802562925950 # # Numeric. integr. density = 34.000000053118 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 -0.000210 -0.000288 -0.000020 # 2 C 0.101942 -0.079349 1.526053 -0.000961 -0.000645 -0.000662 # 3 Cl 1.232041 0.086980 -1.672850 0.000042 0.000054 0.000143 # 4 H -3.173439 -0.164395 3.161658 -0.000020 0.000006 -0.000072 # 5 H 0.865956 -1.819195 2.315434 0.000124 0.000047 0.000102 # 6 H 0.875960 1.569245 2.491620 0.001026 0.000827 0.000509 # # atom: 6 xyz: 1(-) wall time: 97.3 date: Sat Nov 22 12:08:36 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 51.7 # Time prior to 1st pass: 51.7 # # # Total DFT energy = -575.396333158098 # One electron energy = -996.377697347334 # Coulomb energy = 361.543040880056 # Exchange-Corr. energy = -43.383272208510 # Nuclear repulsion energy = 102.821595517690 # # Numeric. integr. density = 34.000000079670 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000446 0.000276 0.000286 # 2 C 0.101942 -0.079349 1.526053 0.000579 0.000675 0.000168 # 3 Cl 1.232041 0.086980 -1.672850 -0.000024 -0.000059 -0.000036 # 4 H -3.173439 -0.164395 3.161658 -0.000043 -0.000000 -0.000039 # 5 H 0.865956 -1.819195 2.315434 -0.000030 -0.000101 0.000014 # 6 H 0.855960 1.569245 2.491620 -0.000928 -0.000792 -0.000392 # # atom: 6 xyz: 2(+) wall time: 99.0 date: Sat Nov 22 12:08:37 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 53.0 # Time prior to 1st pass: 53.0 # # # Total DFT energy = -575.396325243535 # One electron energy = -996.327471346509 # Coulomb energy = 361.517380660891 # Exchange-Corr. energy = -43.380880077931 # Nuclear repulsion energy = 102.794645520013 # # Numeric. integr. density = 34.000000093062 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000070 0.000083 0.000167 # 2 C 0.101942 -0.079349 1.526053 -0.000863 -0.002309 -0.001226 # 3 Cl 1.232041 0.086980 -1.672850 0.000022 0.000057 0.000091 # 4 H -3.173439 -0.164395 3.161658 -0.000040 0.000007 -0.000059 # 5 H 0.865956 -1.819195 2.315434 -0.000034 -0.000227 -0.000066 # 6 H 0.865960 1.579245 2.491620 0.000845 0.002388 0.001093 # # atom: 6 xyz: 2(-) wall time: 100.7 date: Sat Nov 22 12:08:39 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 54.3 # Time prior to 1st pass: 54.3 # # # Total DFT energy = -575.396325489690 # One electron energy = -996.391044830919 # Coulomb energy = 361.549038627670 # Exchange-Corr. energy = -43.383924876757 # Nuclear repulsion energy = 102.829605590316 # # Numeric. integr. density = 34.000000059068 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000161 -0.000098 0.000096 # 2 C 0.101942 -0.079349 1.526053 0.000517 0.002379 0.000767 # 3 Cl 1.232041 0.086980 -1.672850 -0.000004 -0.000063 0.000016 # 4 H -3.173439 -0.164395 3.161658 -0.000023 -0.000002 -0.000053 # 5 H 0.865956 -1.819195 2.315434 0.000128 0.000176 0.000182 # 6 H 0.865960 1.559245 2.491620 -0.000779 -0.002392 -0.001008 # # atom: 6 xyz: 3(+) wall time: 102.3 date: Sat Nov 22 12:08:41 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 55.6 # Time prior to 1st pass: 55.6 # # # Total DFT energy = -575.396331348118 # One electron energy = -996.328386519465 # Coulomb energy = 361.517517303221 # Exchange-Corr. energy = -43.381459879206 # Nuclear repulsion energy = 102.795997747332 # # Numeric. integr. density = 34.000000145906 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000097 0.000004 0.000195 # 2 C 0.101942 -0.079349 1.526053 -0.000651 -0.000950 -0.001258 # 3 Cl 1.232041 0.086980 -1.672850 0.000017 -0.000169 -0.000221 # 4 H -3.173439 -0.164395 3.161658 -0.000039 -0.000007 -0.000049 # 5 H 0.865956 -1.819195 2.315434 0.000082 0.000062 0.000162 # 6 H 0.865960 1.569245 2.501620 0.000495 0.001061 0.001172 # # atom: 6 xyz: 3(-) wall time: 104.0 date: Sat Nov 22 12:08:42 2014 # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # Caching 1-el integrals # Time after variat. SCF: 56.9 # Time prior to 1st pass: 56.9 # # # Total DFT energy = -575.396332551170 # One electron energy = -996.390062183643 # Coulomb energy = 361.548865552958 # Exchange-Corr. energy = -43.383334863358 # Nuclear repulsion energy = 102.828198942873 # # Numeric. integr. density = 34.000000005448 # # Total iterative time = 0.4s # # # # # DFT ENERGY GRADIENTS # # atom coordinates gradient # x y z x y z # 1 O -2.545628 -0.075683 1.455609 0.000134 -0.000018 0.000069 # 2 C 0.101942 -0.079349 1.526053 0.000284 0.000991 0.000758 # 3 Cl 1.232041 0.086980 -1.672850 0.000001 0.000165 0.000331 # 4 H -3.173439 -0.164395 3.161658 -0.000024 0.000013 -0.000062 # 5 H 0.865956 -1.819195 2.315434 0.000012 -0.000117 -0.000046 # 6 H 0.865960 1.569245 2.481620 -0.000407 -0.001034 -0.001050 # # # finite difference hessian delta = 1.000000000000000E-002 # # 1 2 3 4 5 6 7 8 # 1 0.4176 0.0073 -0.1381 -0.2384 0.0029 -0.0560 -0.0221 -0.0018 # 2 0.0073 0.0430 -0.0260 -0.0006 -0.0671 0.0010 -0.0019 0.0042 # 3 -0.1381 -0.0260 0.5423 0.0117 0.0010 -0.0870 0.0366 0.0008 # 4 -0.2384 -0.0006 0.0117 0.4408 -0.0038 0.0743 -0.0299 -0.0005 # 5 0.0029 -0.0671 0.0010 -0.0038 0.5968 0.0105 -0.0007 -0.0381 # 6 -0.0560 0.0010 -0.0870 0.0743 0.0105 0.3942 0.0133 0.0040 # 7 -0.0221 -0.0019 0.0366 -0.0299 -0.0007 0.0133 0.0500 0.0028 # 8 -0.0018 0.0042 0.0008 -0.0005 -0.0381 0.0040 0.0028 0.0230 # 9 0.0263 0.0007 -0.0098 0.0083 0.0044 -0.1224 -0.0534 -0.0085 # 10 -0.0898 -0.0061 0.1171 -0.0222 -0.0022 0.0432 -0.0049 -0.0000 # 11 -0.0089 0.0009 0.0238 -0.0008 -0.0018 0.0003 0.0002 0.0003 # 12 0.1707 0.0239 -0.4581 -0.0083 0.0000 -0.0020 0.0013 -0.0001 # 13 -0.0328 0.0296 -0.0123 -0.0770 0.0699 -0.0344 0.0033 -0.0065 # 14 0.0047 0.0095 -0.0032 0.0735 -0.2533 0.0838 -0.0014 0.0043 # 15 -0.0014 -0.0007 0.0058 -0.0394 0.0812 -0.0820 0.0006 0.0201 # 16 -0.0328 -0.0282 -0.0153 -0.0770 -0.0660 -0.0415 0.0033 0.0056 # 17 -0.0045 0.0091 0.0035 -0.0690 -0.2344 -0.0997 0.0013 0.0060 # 18 -0.0018 0.0011 0.0063 -0.0468 -0.0971 -0.1008 0.0008 -0.0167 # # 9 10 11 12 13 14 15 16 # 1 0.0263 -0.0898 -0.0089 0.1707 -0.0328 0.0047 -0.0014 -0.0328 # 2 0.0007 -0.0061 0.0009 0.0239 0.0296 0.0095 -0.0007 -0.0282 # 3 -0.0098 0.1171 0.0238 -0.4581 -0.0123 -0.0032 0.0058 -0.0153 # 4 0.0083 -0.0222 -0.0008 -0.0083 -0.0770 0.0735 -0.0394 -0.0770 # 5 0.0044 -0.0022 -0.0018 0.0000 0.0699 -0.2533 0.0812 -0.0660 # 6 -0.1224 0.0432 0.0003 -0.0020 -0.0344 0.0838 -0.0820 -0.0415 # 7 -0.0534 -0.0049 0.0002 0.0013 0.0033 -0.0014 0.0006 0.0033 # 8 -0.0085 -0.0000 0.0003 -0.0001 -0.0065 0.0043 0.0201 0.0056 # 9 0.1836 0.0002 -0.0003 0.0018 0.0084 -0.0004 -0.0259 0.0090 # 10 0.0002 0.1150 0.0086 -0.1602 0.0011 0.0009 -0.0007 0.0011 # 11 -0.0003 0.0086 -0.0003 -0.0239 -0.0001 0.0003 0.0009 0.0003 # 12 0.0018 -0.1602 -0.0239 0.4572 -0.0016 0.0003 0.0008 -0.0016 # 13 0.0084 0.0011 -0.0001 -0.0016 0.0977 -0.0853 0.0364 0.0077 # 14 -0.0004 0.0009 0.0003 0.0003 -0.0853 0.2593 -0.0895 0.0074 # 15 -0.0259 -0.0007 0.0009 0.0008 0.0364 -0.0895 0.0908 0.0044 # 16 0.0090 0.0011 0.0003 -0.0016 0.0077 0.0074 0.0044 0.0977 # 17 0.0038 -0.0008 0.0005 -0.0003 -0.0081 -0.0201 -0.0124 0.0810 # 18 -0.0276 -0.0007 -0.0010 0.0006 0.0035 0.0090 0.0104 0.0451 # # 17 18 # 1 -0.0045 -0.0018 # 2 0.0091 0.0011 # 3 0.0035 0.0063 # 4 -0.0690 -0.0468 # 5 -0.2344 -0.0971 # 6 -0.0997 -0.1008 # 7 0.0013 0.0008 # 8 0.0060 -0.0167 # 9 0.0038 -0.0276 # 10 -0.0008 -0.0007 # 11 0.0005 -0.0010 # 12 -0.0003 0.0006 # 13 -0.0081 0.0035 # 14 -0.0201 0.0090 # 15 -0.0124 0.0104 # 16 0.0810 0.0451 # 17 0.2390 0.1049 # 18 0.1049 0.1111 # # # finite difference derivative dipole; delta = 1.000000000000000E-002 # # # # X vector of derivative dipole (au) [debye/angstrom] # d_dipole_x/ = -1.0360 [ -4.9762] # d_dipole_x/ = -0.0176 [ -0.0847] # d_dipole_x/ = 0.1328 [ 0.6377] # d_dipole_x/ = 1.0795 [ 5.1852] # d_dipole_x/ = 0.0180 [ 0.0862] # d_dipole_x/ = -0.3455 [ -1.6593] # d_dipole_x/ = -0.1980 [ -0.9510] # d_dipole_x/ = -0.0137 [ -0.0656] # d_dipole_x/ = 0.2355 [ 1.1310] # d_dipole_x/ = 0.2932 [ 1.4083] # d_dipole_x/ = 0.0095 [ 0.0454] # d_dipole_x/ = -0.0062 [ -0.0298] # d_dipole_x/ = -0.0381 [ -0.1832] # d_dipole_x/ = 0.0798 [ 0.3834] # d_dipole_x/ = -0.0019 [ -0.0090] # d_dipole_x/ = -0.0381 [ -0.1832] # d_dipole_x/ = -0.0793 [ -0.3810] # d_dipole_x/ = -0.0100 [ -0.0483] # # Y vector of derivative dipole (au) [debye/angstrom] # d_dipole_y/ = -0.0113 [ -0.0541] # d_dipole_y/ = -0.5003 [ -2.4032] # d_dipole_y/ = -0.0083 [ -0.0400] # d_dipole_y/ = 0.0214 [ 0.1026] # d_dipole_y/ = 0.3931 [ 1.8884] # d_dipole_y/ = -0.0258 [ -0.1238] # d_dipole_y/ = -0.0078 [ -0.0377] # d_dipole_y/ = -0.1594 [ -0.7658] # d_dipole_y/ = 0.0208 [ 0.0997] # d_dipole_y/ = 0.0001 [ 0.0003] # d_dipole_y/ = 0.3565 [ 1.7123] # d_dipole_y/ = 0.0101 [ 0.0483] # d_dipole_y/ = 0.0406 [ 0.1948] # d_dipole_y/ = -0.0542 [ -0.2603] # d_dipole_y/ = 0.0655 [ 0.3148] # d_dipole_y/ = -0.0438 [ -0.2105] # d_dipole_y/ = -0.0416 [ -0.2001] # d_dipole_y/ = -0.0642 [ -0.3083] # # Z vector of derivative dipole (au) [debye/angstrom] # d_dipole_z/ = 0.2165 [ 1.0401] # d_dipole_z/ = -0.0163 [ -0.0781] # d_dipole_z/ = -0.3381 [ -1.6240] # d_dipole_z/ = -0.4107 [ -1.9729] # d_dipole_z/ = -0.0263 [ -0.1263] # d_dipole_z/ = 0.8779 [ 4.2167] # d_dipole_z/ = 0.1508 [ 0.7245] # d_dipole_z/ = 0.0288 [ 0.1383] # d_dipole_z/ = -0.5577 [ -2.6786] # d_dipole_z/ = -0.0013 [ -0.0064] # d_dipole_z/ = 0.0143 [ 0.0687] # d_dipole_z/ = 0.1637 [ 0.7861] # d_dipole_z/ = 0.0337 [ 0.1620] # d_dipole_z/ = 0.0570 [ 0.2737] # d_dipole_z/ = -0.0543 [ -0.2609] # d_dipole_z/ = 0.0293 [ 0.1409] # d_dipole_z/ = -0.0550 [ -0.2642] # d_dipole_z/ = -0.0676 [ -0.3247] # # # triangle hessian written to # /dtemp/bylaska/SNWC/tntjob_10455/dft-b3lyp-H3C1O1Cl1-10455.hess # derivative dipole written to # /dtemp/bylaska/SNWC/tntjob_10455/dft-b3lyp-H3C1O1Cl1-10455.fd_ddipole # # Deleting state for dft with suffix hess # /dtemp/bylaska/SNWC/tntjob_10455/dft-b3lyp-H3C1O1Cl1-10455.movecs # # # # Vibrational analysis via the FX method # # See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross # # Vib: Default input used # # Nuclear Hessian passed symmetry test # # # # ---------------------------- Atom information ---------------------------- # atom # X Y Z mass # -------------------------------------------------------------------------- # O 1 -2.5456281D+00 -7.5682528D-02 1.4556092D+00 1.5994910D+01 # C 2 1.0194174D-01 -7.9348794D-02 1.5260533D+00 1.2000000D+01 # Cl 3 1.2320407D+00 8.6980179D-02 -1.6728502D+00 3.4968850D+01 # H 4 -3.1734386D+00 -1.6439490D-01 3.1616581D+00 1.0078250D+00 # H 5 8.6595591D-01 -1.8191953D+00 2.3154339D+00 1.0078250D+00 # H 6 8.6595982D-01 1.5692455D+00 2.4916199D+00 1.0078250D+00 # -------------------------------------------------------------------------- # # # # # ---------------------------------------------------- # MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) # ---------------------------------------------------- # # # 1 2 3 4 5 6 7 8 9 10 # ----- ----- ----- ----- ----- # 1 2.61054D+01 # 2 4.54286D-01 2.68639D+00 # 3 -8.63583D+00 -1.62463D+00 3.39073D+01 # 4 -1.72083D+01 -4.41020D-02 8.48009D-01 3.67351D+01 # 5 2.06323D-01 -4.84579D+00 7.48196D-02 -3.17919D-01 4.97374D+01 # 6 -4.04425D+00 7.44264D-02 -6.27687D+00 6.19234D+00 8.72965D-01 3.28520D+01 # 7 -9.33399D-01 -8.03895D-02 1.54603D+00 -1.46174D+00 -3.37262D-02 6.48248D-01 1.43086D+00 # 8 -7.39968D-02 1.79376D-01 3.28826D-02 -2.48721D-02 -1.85856D+00 1.97397D-01 8.09483D-02 6.58795D-01 # 9 1.11282D+00 3.10012D-02 -4.15298D-01 4.05108D-01 2.15131D-01 -5.97749D+00 -1.52700D+00 -2.42312D-01 5.25097D+00 # 10 -2.23667D+01 -1.51726D+00 2.91781D+01 -6.39631D+00 -6.46196D-01 1.24279D+01 -8.18870D-01 -1.90043D-03 3.65866D-02 1.14107D+02 # 11 -2.21058D+00 2.14519D-01 5.92173D+00 -2.32217D-01 -5.30057D-01 9.53555D-02 3.25414D-02 5.60410D-02 -4.28539D-02 8.49043D+00 # 12 4.25193D+01 5.96323D+00 -1.14093D+02 -2.37474D+00 3.46970D-03 -5.67462D-01 2.15428D-01 -1.30716D-02 3.04202D-01 -1.58995D+02 # 13 -8.17689D+00 7.38401D+00 -3.07101D+00 -2.21408D+01 2.01135D+01 -9.89295D+00 5.52194D-01 -1.10239D+00 1.41043D+00 1.13251D+00 # 14 1.15817D+00 2.37011D+00 -7.97569D-01 2.11421D+01 -7.28304D+01 2.40844D+01 -2.31638D-01 7.21091D-01 -7.19205D-02 9.07011D-01 # 15 -3.49644D-01 -1.82354D-01 1.45064D+00 -1.13213D+01 2.33409D+01 -2.35708D+01 1.07778D-01 3.37926D+00 -4.36471D+00 -6.49348D-01 # 16 -8.17631D+00 -7.02551D+00 -3.82047D+00 -2.21418D+01 -1.89794D+01 -1.19255D+01 5.52948D-01 9.49430D-01 1.51411D+00 1.12988D+00 # 17 -1.12489D+00 2.25931D+00 8.83087D-01 -1.98514D+01 -6.73995D+01 -2.86605D+01 2.20159D-01 1.00817D+00 6.33355D-01 -8.33641D-01 # 18 -4.59566D-01 2.66548D-01 1.55972D+00 -1.34502D+01 -2.79129D+01 -2.89836D+01 1.29880D-01 -2.81893D+00 -4.64974D+00 -7.42745D-01 # # # 11 12 13 14 15 16 17 18 # ----- ----- ----- ----- ----- # 11 -2.57900D-01 # 12 -2.37282D+01 4.53636D+02 # 13 -1.21568D-01 -1.62913D+00 9.69479D+01 # 14 3.19807D-01 2.64850D-01 -8.46138D+01 2.57287D+02 # 15 9.39679D-01 7.54719D-01 3.61279D+01 -8.87771D+01 9.01166D+01 # 16 2.89043D-01 -1.60449D+00 7.64188D+00 7.31680D+00 4.35409D+00 9.69472D+01 # 17 4.46668D-01 -2.95327D-01 -8.03677D+00 -1.99844D+01 -1.22944D+01 8.04177D+01 2.37169D+02 # 18 -9.69763D-01 6.23948D-01 3.50567D+00 8.88253D+00 1.03401D+01 4.47082D+01 1.04092D+02 1.10223D+02 # # # # ------------------------------------------------- # NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES # ------------------------------------------------- # (Frequencies expressed in cm-1) # # 1 2 3 4 5 6 # # Frequency -213.13 -42.02 -18.12 11.91 16.60 36.02 # # 1 -0.01252 0.11043 0.01924 -0.03471 -0.00381 -0.08472 # 2 0.06446 0.06333 0.10428 -0.07556 -0.11532 0.14490 # 3 -0.00440 0.10322 0.09624 0.09766 0.06096 -0.00745 # 4 -0.01487 0.11240 0.02282 -0.03452 -0.00337 -0.08696 # 5 0.02208 0.05481 0.03427 -0.00173 -0.02495 -0.01045 # 6 0.00105 0.06748 -0.01869 0.07129 0.04632 0.05522 # 7 -0.00017 0.06796 -0.10906 -0.06807 -0.02449 -0.00246 # 8 -0.01435 0.00339 -0.02378 0.09433 -0.13111 -0.03524 # 9 0.00161 0.04986 -0.06713 0.06430 0.03342 0.08396 # 10 -0.01432 0.13378 0.09174 -0.01313 0.01001 -0.13063 # 11 -0.94744 0.02778 0.10965 -0.12973 -0.06119 0.21852 # 12 -0.05787 0.10984 0.12313 0.10267 0.06878 -0.02044 # 13 -0.04053 0.11720 0.01045 0.02246 0.05762 -0.20668 # 14 0.02914 0.06523 0.02171 0.00430 0.03481 -0.06556 # 15 0.04157 0.08569 -0.03455 0.02958 0.11960 0.04922 # 16 0.00799 0.13024 0.10728 -0.07167 -0.05208 -0.01377 # 17 0.03291 0.06810 0.02295 0.00063 0.04263 -0.06802 # 18 -0.03519 0.03063 -0.06615 0.09677 -0.03072 0.09580 # # 7 8 9 10 11 12 # # Frequency 51.94 382.71 706.95 1008.43 1069.33 1219.36 # # 1 0.03421 -0.10432 0.00841 -0.00065 -0.16629 0.01344 # 2 0.01284 -0.00718 0.00047 0.03113 0.00067 -0.00276 # 3 0.03608 0.14109 -0.00710 0.00161 -0.01461 0.04944 # 4 0.03509 -0.08866 -0.02804 0.00065 0.20466 -0.00193 # 5 -0.21556 0.00344 -0.01207 -0.13770 -0.00067 0.00198 # 6 -0.00366 -0.04540 0.22412 -0.00730 0.01899 -0.03365 # 7 0.00391 0.08126 0.01471 0.00001 -0.00085 0.00267 # 8 0.00030 0.00293 0.00409 0.02036 0.00019 -0.00062 # 9 -0.00327 -0.05109 -0.08034 0.00106 -0.00440 0.01240 # 10 0.05305 0.06626 -0.26856 -0.00019 -0.05366 -0.77364 # 11 -0.09747 0.00407 0.00924 0.03768 -0.00773 0.01028 # 12 0.03721 0.20458 -0.10840 0.00216 0.03620 -0.25529 # 13 -0.10047 -0.06233 -0.02488 0.10259 0.13065 0.24014 # 14 -0.35649 0.00633 -0.02973 0.16169 -0.00505 0.00742 # 15 -0.18501 -0.07171 0.17631 0.57473 0.06054 -0.27270 # 16 0.18770 -0.06317 -0.02486 -0.10246 0.13074 0.24485 # 17 -0.37372 0.00349 0.01053 0.22146 -0.00270 0.02039 # 18 0.14621 -0.07170 0.17837 -0.55500 0.06465 -0.27393 # # 13 14 15 16 17 18 # # Frequency 1236.23 1403.43 1522.79 3051.72 3097.08 3809.29 # # 1 0.00013 0.02861 -0.00924 -0.00192 -0.00000 0.02316 # 2 0.04761 -0.00242 0.00055 -0.00004 -0.00052 0.00289 # 3 0.00267 0.04655 -0.01002 0.00077 -0.00003 -0.05550 # 4 -0.00011 0.05282 -0.07156 -0.03889 -0.00002 -0.00087 # 5 -0.05902 0.00543 0.00142 0.00240 0.09393 0.00011 # 6 -0.00326 -0.10459 -0.03391 -0.04665 0.00486 -0.00214 # 7 0.00001 -0.00068 0.00126 0.00034 0.00000 0.00001 # 8 -0.00664 0.00035 0.00014 0.00001 -0.00015 -0.00001 # 9 -0.00028 -0.00666 -0.00256 -0.00024 -0.00001 0.00015 # 10 -0.00279 -0.37752 0.05290 -0.00679 -0.00000 -0.34968 # 11 -0.00760 0.00381 0.00024 0.00012 -0.00043 -0.04703 # 12 -0.00134 -0.11891 0.01522 -0.00072 -0.00001 0.90007 # 13 0.62380 -0.34223 0.45299 0.24413 0.24348 -0.00381 # 14 0.10148 0.06958 0.36977 -0.59478 -0.56680 0.00055 # 15 -0.24180 0.43507 0.33794 0.24560 0.25158 0.00117 # 16 -0.62241 -0.34240 0.45249 0.24498 -0.24264 -0.00380 # 17 0.07698 -0.11429 -0.40213 0.56609 -0.53772 -0.00066 # 18 0.24848 0.42565 0.29781 0.30654 -0.30830 0.00111 # # # # ---------------------------------------------------------------------------- # Normal Eigenvalue || Derivative Dipole Moments (debye/angs) # Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] # ------ ---------- || ------------------ ------------------ ----------------- # 1 -213.131 || -0.076 -1.728 -0.102 # 2 -42.022 || 0.116 -0.021 0.007 # 3 -18.120 || 0.250 0.002 -0.024 # 4 11.914 || 0.053 -0.119 -0.001 # 5 16.604 || 0.047 0.277 0.015 # 6 36.025 || -0.177 0.009 0.007 # 7 51.945 || 0.067 -0.598 -0.036 # 8 382.712 || 0.206 0.025 0.027 # 9 706.953 || -1.061 -0.049 1.043 # 10 1008.432 || 0.006 0.022 0.002 # 11 1069.331 || 1.714 0.012 -0.431 # 12 1219.365 || 1.137 -0.006 0.201 # 13 1236.235 || -0.008 -0.176 -0.013 # 14 1403.433 || -0.028 0.047 -0.971 # 15 1522.786 || -0.094 -0.008 0.184 # 16 3051.720 || -0.674 0.027 -0.525 # 17 3097.079 || 0.000 -0.705 -0.035 # 18 3809.292 || -0.671 -0.043 0.811 # ---------------------------------------------------------------------------- # # # # # # ---------------------------------------------------------------------------- # Normal Eigenvalue || Infra Red Intensities # Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] # ------ ---------- || -------------- ----------------- ---------- ----------- # 1 -213.131 || 0.130101 3.002 126.829 39.587 # 2 -42.022 || 0.000603 0.014 0.588 0.183 # 3 -18.120 || 0.002745 0.063 2.676 0.835 # 4 11.914 || 0.000735 0.017 0.717 0.224 # 5 16.604 || 0.003420 0.079 3.334 1.041 # 6 36.025 || 0.001357 0.031 1.323 0.413 # 7 51.945 || 0.015739 0.363 15.343 4.789 # 8 382.712 || 0.001896 0.044 1.849 0.577 # 9 706.953 || 0.096072 2.216 93.656 29.233 # 10 1008.432 || 0.000023 0.001 0.023 0.007 # 11 1069.331 || 0.135418 3.124 132.012 41.205 # 12 1219.365 || 0.057797 1.333 56.343 17.586 # 13 1236.235 || 0.001346 0.031 1.312 0.410 # 14 1403.433 || 0.041006 0.946 39.975 12.477 # 15 1522.786 || 0.001847 0.043 1.800 0.562 # 16 3051.720 || 0.031699 0.731 30.902 9.645 # 17 3097.079 || 0.021615 0.499 21.072 6.577 # 18 3809.292 || 0.048140 1.111 46.929 14.648 # ---------------------------------------------------------------------------- # # # # # # Vibrational analysis via the FX method # --- with translations and rotations projected out --- # --- via the Eckart algorithm --- # Projected Nuclear Hessian trans-rot subspace norm:4.5630D-33 # (should be close to zero!) # # -------------------------------------------------------- # MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) # -------------------------------------------------------- # # # 1 2 3 4 5 6 7 8 9 10 # ----- ----- ----- ----- ----- # 1 2.60690D+01 # 2 4.51970D-01 2.69893D+00 # 3 -8.64256D+00 -1.62616D+00 3.39367D+01 # 4 -1.71861D+01 -1.49146D-02 8.43274D-01 3.68352D+01 # 5 2.08535D-01 -4.87294D+00 7.38293D-02 -3.09669D-01 4.96862D+01 # 6 -4.02729D+00 6.86943D-02 -6.30391D+00 6.20436D+00 8.72753D-01 3.28651D+01 # 7 -9.35595D-01 -8.58961D-02 1.54334D+00 -1.42601D+00 -3.92264D-02 6.88245D-01 1.42652D+00 # 8 -6.23388D-02 1.86125D-01 3.14335D-02 -3.00205D-02 -1.88785D+00 2.10698D-01 8.18866D-02 6.61680D-01 # 9 1.12632D+00 3.44211D-02 -4.09682D-01 4.14004D-01 2.14081D-01 -5.96259D+00 -1.52686D+00 -2.40316D-01 5.24720D+00 # 10 -2.24934D+01 -1.56380D+00 2.92804D+01 -6.26672D+00 -6.63862D-01 1.24206D+01 -8.54042D-01 6.97235D-03 9.25839D-02 1.14110D+02 # 11 -2.20829D+00 2.38644D-01 5.94674D+00 -3.21963D-02 -5.99131D-01 4.47368D-02 1.51968D-02 7.82322D-02 -3.13950D-02 8.45897D+00 # 12 4.24583D+01 5.95382D+00 -1.14042D+02 -2.42474D+00 4.97414D-03 -7.31386D-01 2.39674D-01 -1.16027D-02 3.38223D-01 -1.58792D+02 # 13 -8.26185D+00 7.37255D+00 -3.05506D+00 -2.20429D+01 2.01568D+01 -9.88200D+00 5.55561D-01 -1.09370D+00 1.43383D+00 1.13105D+00 # 14 1.17117D+00 2.42833D+00 -7.92256D-01 2.11653D+01 -7.28795D+01 2.40868D+01 -2.37866D-01 7.59183D-01 -6.85335D-02 8.93677D-01 # 15 -3.48048D-01 -1.82836D-01 1.45701D+00 -1.13064D+01 2.34202D+01 -2.35351D+01 1.05772D-01 3.39530D+00 -4.37590D+00 -6.07775D-01 # 16 -8.28479D+00 -7.05189D+00 -3.79581D+00 -2.19288D+01 -1.90241D+01 -1.19576D+01 5.43506D-01 9.56317D-01 1.55187D+00 1.02359D+00 # 17 -1.11582D+00 2.29934D+00 8.83924D-01 -1.98283D+01 -6.74370D+01 -2.86579D+01 2.17870D-01 1.03776D+00 6.39657D-01 -8.73111D-01 # 18 -4.17867D-01 2.67542D-01 1.55318D+00 -1.34760D+01 -2.79919D+01 -2.89030D+01 1.25191D-01 -2.82039D+00 -4.66385D+00 -6.52062D-01 # # # 11 12 13 14 15 16 17 18 # ----- ----- ----- ----- ----- # 11 -2.84529D-01 # 12 -2.36457D+01 4.53469D+02 # 13 5.97972D-02 -1.71218D+00 9.69960D+01 # 14 4.25272D-01 2.81212D-01 -8.45816D+01 2.57063D+02 # 15 9.49326D-01 7.60498D-01 3.61526D+01 -8.87986D+01 9.01620D+01 # 16 3.00201D-01 -1.68705D+00 7.57588D+00 7.38967D+00 4.23281D+00 9.68722D+01 # 17 5.15100D-01 -3.03212D-01 -7.96028D+00 -2.01539D+01 -1.22365D+01 8.04155D+01 2.37066D+02 # 18 -9.63730D-01 6.21840D-01 3.38362D+00 8.96268D+00 1.02598D+01 4.46962D+01 1.04138D+02 1.10137D+02 # # center of mass # -------------- # x = 0.03237672 y = 0.00699058 z = -0.13444422 # # moments of inertia (a.u.) # ------------------ # 186.508256982262 -7.024587372760 135.102157177774 # -7.024587372760 348.682540280706 9.069726122695 # 135.102157177774 9.069726122695 174.720105598032 # # Rotational Constants # -------------------- # A= 1.339123 cm-1 ( 1.926656 K) # B= 0.190626 cm-1 ( 0.274263 K) # C= 0.172417 cm-1 ( 0.248064 K) # # # Temperature = 298.15K # frequency scaling parameter = 1.0000 # # Zero-Point correction to Energy = 26.447 kcal/mol ( 0.042146 au) # Thermal correction to Energy = 28.562 kcal/mol ( 0.045516 au) # Thermal correction to Enthalpy = 29.154 kcal/mol ( 0.046459 au) # # Total Entropy = 63.150 cal/mol-K # - Translational = 38.462 cal/mol-K (mol. weight = 65.9872) # - Rotational = 23.110 cal/mol-K (symmetry # = 1) # - Vibrational = 1.578 cal/mol-K # # Cv (constant volume heat capacity) = 9.496 cal/mol-K # - Translational = 2.979 cal/mol-K # - Rotational = 2.979 cal/mol-K # - Vibrational = 3.537 cal/mol-K # # # # ------------------------------------------------- # NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES # ------------------------------------------------- # (Projected Frequencies expressed in cm-1) # # 1 2 3 4 5 6 # # P.Frequency -213.49 -0.00 -0.00 -0.00 -0.00 -0.00 # # 1 -0.00062 0.12625 -0.00072 0.00199 -0.04092 -0.06924 # 2 0.06230 -0.00028 -0.06332 -0.22641 0.00331 0.00058 # 3 0.00422 0.15592 -0.00058 -0.00411 0.03864 0.09177 # 4 -0.00144 0.12909 -0.00074 0.00209 -0.04279 -0.06760 # 5 0.02695 -0.00126 0.20987 -0.08302 -0.00959 -0.00107 # 6 0.00123 0.04921 0.01446 -0.00041 0.10823 0.03008 # 7 0.00066 0.00022 0.00027 -0.00245 0.04210 -0.14202 # 8 -0.01268 0.00006 0.00145 -0.00011 -0.00013 -0.00003 # 9 -0.00108 0.00375 0.00398 0.00230 0.13872 0.00385 # 10 0.00350 0.19498 -0.00126 0.00441 -0.08620 -0.02954 # 11 -0.95189 -0.00098 0.04531 -0.27200 -0.00161 0.00004 # 12 -0.04707 0.18118 0.00487 -0.00558 0.02172 0.10634 # 13 -0.01803 0.16029 0.16975 0.09552 -0.07181 -0.05026 # 14 0.03926 -0.00195 0.36611 -0.04681 -0.01688 -0.00196 # 15 0.04417 0.01748 0.19383 -0.01103 0.12025 0.01135 # 16 0.01862 0.16859 -0.17179 -0.08885 -0.06035 -0.04410 # 17 0.04290 -0.00205 0.38385 -0.04800 -0.01770 -0.00205 # 18 -0.04117 0.01930 -0.14725 0.01175 0.13596 0.01317 # # 7 8 9 10 11 12 # # P.Frequency -0.00 384.99 708.71 1008.04 1070.18 1221.17 # # 1 -0.00162 -0.10465 0.00818 -0.00094 -0.16546 0.01403 # 2 -0.00328 -0.00793 0.00047 -0.03118 0.00130 -0.00127 # 3 0.00182 0.14218 -0.00886 -0.00172 -0.01412 0.04918 # 4 -0.00169 -0.08881 -0.02736 0.00120 0.20583 -0.00188 # 5 -0.01507 0.00212 -0.01172 0.13715 -0.00198 0.00039 # 6 0.00396 -0.04414 0.22434 0.00723 0.01769 -0.03396 # 7 0.00164 0.08010 0.01480 -0.00002 -0.00077 0.00270 # 8 -0.16716 0.00279 0.00417 -0.02058 0.00029 -0.00081 # 9 -0.00277 -0.05167 -0.08002 -0.00113 -0.00430 0.01222 # 10 -0.00340 0.06391 -0.26858 -0.00098 -0.05584 -0.77519 # 11 0.07797 -0.00275 0.00558 -0.04007 -0.00380 0.01106 # 12 0.00539 0.20450 -0.10997 -0.00214 0.03587 -0.25631 # 13 -0.01214 -0.06246 -0.02457 -0.09959 0.13238 0.25540 # 14 0.01655 0.00458 -0.02924 -0.16205 -0.00324 0.01020 # 15 0.08377 -0.07176 0.17732 -0.57427 0.06568 -0.27768 # 16 0.00692 -0.06249 -0.02430 0.10189 0.12517 0.22590 # 17 0.02457 0.00205 0.01090 -0.22214 0.00002 0.02256 # 18 -0.07055 -0.07086 0.17857 0.55685 0.06123 -0.26599 # # 13 14 15 16 17 18 # # P.Frequency 1235.94 1401.96 1521.15 3051.36 3096.80 3808.34 # # 1 -0.00062 0.02964 -0.00966 -0.00195 0.00001 0.02317 # 2 -0.04785 -0.00246 0.00054 -0.00006 0.00056 0.00289 # 3 -0.00164 0.04644 -0.00993 0.00077 0.00004 -0.05553 # 4 0.00062 0.05178 -0.07113 -0.03885 -0.00004 -0.00093 # 5 0.05927 0.00565 0.00137 0.00265 -0.09401 0.00011 # 6 0.00274 -0.10439 -0.03411 -0.04663 -0.00497 -0.00221 # 7 0.00005 -0.00069 0.00122 0.00034 -0.00000 0.00002 # 8 0.00655 0.00037 0.00017 0.00001 0.00017 -0.00001 # 9 0.00067 -0.00683 -0.00253 -0.00023 0.00001 0.00015 # 10 -0.01668 -0.37469 0.05182 -0.00691 -0.00008 -0.34957 # 11 0.00545 0.00388 0.00088 0.00014 0.00065 -0.04691 # 12 -0.00509 -0.11843 0.01518 -0.00064 -0.00008 0.90008 # 13 -0.61452 -0.34705 0.45414 0.24475 -0.24296 -0.00403 # 14 -0.10196 0.06899 0.36987 -0.59629 0.56492 0.00064 # 15 0.23104 0.43725 0.33841 0.24632 -0.25122 0.00113 # 16 0.63193 -0.34132 0.45188 0.24392 0.24355 -0.00391 # 17 -0.07707 -0.11410 -0.40161 0.56504 0.53882 -0.00066 # 18 -0.25577 0.42418 0.29802 0.30541 0.30949 0.00105 # # # # ---------------------------------------------------------------------------- # Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) # Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] # ------ ---------- || ------------------ ------------------ ----------------- # 1 -213.493 || -0.044 -1.722 -0.108 # 2 -0.000 || 0.271 -0.004 0.001 # 3 -0.000 || 0.003 0.627 0.037 # 4 -0.000 || 0.009 -0.026 0.002 # 5 -0.000 || -0.163 -0.030 0.017 # 6 -0.000 || 0.114 -0.003 -0.012 # 7 -0.000 || -0.002 0.275 0.011 # 8 384.992 || 0.202 0.013 0.030 # 9 708.709 || -1.058 -0.055 1.043 # 10 1008.036 || 0.010 -0.026 -0.008 # 11 1070.177 || 1.716 0.018 -0.440 # 12 1221.169 || 1.142 -0.003 0.202 # 13 1235.941 || -0.016 0.172 0.009 # 14 1401.956 || -0.035 0.047 -0.967 # 15 1521.147 || -0.091 -0.007 0.181 # 16 3051.359 || -0.674 0.029 -0.525 # 17 3096.800 || -0.002 -0.705 -0.037 # 18 3808.340 || -0.671 -0.043 0.811 # ---------------------------------------------------------------------------- # # # # # # ---------------------------------------------------------------------------- # Normal Eigenvalue || Projected Infra Red Intensities # Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] # ------ ---------- || -------------- ----------------- ---------- ----------- # 1 -213.493 || 0.129050 2.977 125.804 39.267 # 2 -0.000 || 0.003176 0.073 3.096 0.966 # 3 -0.000 || 0.017118 0.395 16.687 5.209 # 4 -0.000 || 0.000033 0.001 0.032 0.010 # 5 -0.000 || 0.001200 0.028 1.169 0.365 # 6 -0.000 || 0.000567 0.013 0.553 0.173 # 7 -0.000 || 0.003290 0.076 3.207 1.001 # 8 384.992 || 0.001814 0.042 1.768 0.552 # 9 708.709 || 0.095775 2.210 93.367 29.143 # 10 1008.036 || 0.000037 0.001 0.036 0.011 # 11 1070.177 || 0.136036 3.138 132.614 41.393 # 12 1221.169 || 0.058261 1.344 56.795 17.728 # 13 1235.941 || 0.001291 0.030 1.259 0.393 # 14 1401.956 || 0.040691 0.939 39.667 12.381 # 15 1521.147 || 0.001781 0.041 1.736 0.542 # 16 3051.359 || 0.031696 0.731 30.898 9.644 # 17 3096.800 || 0.021618 0.499 21.074 6.578 # 18 3808.340 || 0.048128 1.110 46.918 14.644 # ---------------------------------------------------------------------------- # # # # # # # =============================================================================== # Negative Nuclear Hessian Mode 1 Eigenvalue = -213.49 cm**(-1) # ------------------------------------------------------------------------------- # Raw step length: 0.508 angstroms ; The Raw step for this mode is: # 1 O 8.0000 0.00032663 -0.03296823 -0.00223126 # 2 C 6.0000 0.00076334 -0.01426328 -0.00064906 # 3 Cl 17.0000 -0.00034900 0.00671011 0.00057125 # 4 H 1.0000 -0.00185081 0.50371749 0.02490715 # 5 H 1.0000 0.00954209 -0.02077734 -0.02337640 # 6 H 1.0000 -0.00985483 -0.02270315 0.02178817 # # # Geometry after 100.0% step for mode 1; Step length = 0.508 angstroms # Maximum component (any atom: x,y, or z) displacement: 0.952 # 1 O 8.0000 -1.34676187 -0.07301770 0.76804399 # 2 C 6.0000 0.05470860 -0.05625286 0.80690363 # 3 Cl 17.0000 0.65161889 0.05273804 -0.88466300 # 4 H 1.0000 -1.68116233 0.41672345 1.69798467 # 5 H 1.0000 0.46778626 -0.98345413 1.20189852 # 6 H 1.0000 0.44839141 0.80770584 1.34029676 # # # Geometry after -100.0% step for mode 1; Step length = 0.508 angstroms # Maximum component (any atom: x,y, or z) displacement: 0.952 # 1 O 8.0000 -1.34741513 -0.00708124 0.77250652 # 2 C 6.0000 0.05318191 -0.02772629 0.80820174 # 3 Cl 17.0000 0.65231689 0.03931782 -0.88580551 # 4 H 1.0000 -1.67746071 -0.59071152 1.64817037 # 5 H 1.0000 0.44870207 -0.94189944 1.24865132 # 6 H 1.0000 0.46810106 0.85311215 1.29672041 # # # Geometry after 50.0% step for mode 1; Step length = 0.254 angstroms # Maximum component (any atom: x,y, or z) displacement: 0.476 # 1 O 8.0000 -1.34692519 -0.05653359 0.76915963 # 2 C 6.0000 0.05432692 -0.04912122 0.80722815 # 3 Cl 17.0000 0.65179339 0.04938299 -0.88494862 # 4 H 1.0000 -1.68023692 0.16486470 1.68553109 # 5 H 1.0000 0.46301522 -0.97306545 1.21358672 # 6 H 1.0000 0.45331882 0.81905742 1.32940267 # # # Geometry after -50.0% step for mode 1; Step length = 0.254 angstroms # Maximum component (any atom: x,y, or z) displacement: 0.476 # 1 O 8.0000 -1.34725182 -0.02356536 0.77139089 # 2 C 6.0000 0.05356358 -0.03485793 0.80787721 # 3 Cl 17.0000 0.65214239 0.04267288 -0.88551988 # 4 H 1.0000 -1.67838611 -0.33885278 1.66062394 # 5 H 1.0000 0.45347312 -0.95228811 1.23696312 # 6 H 1.0000 0.46317365 0.84176057 1.30761450 # # # Geometry after 21.0% step for mode 1; Step length = 0.107 angstroms # Maximum component (any atom: x,y, or z) displacement: 0.200 # 1 O 8.0000 -1.34701987 -0.04697639 0.76980645 # 2 C 6.0000 0.05410564 -0.04498642 0.80741631 # 3 Cl 17.0000 0.65189456 0.04743779 -0.88511422 # 4 H 1.0000 -1.67970039 0.01884141 1.67831073 # 5 H 1.0000 0.46024905 -0.96704228 1.22036333 # 6 H 1.0000 0.45617565 0.82563887 1.32308647 # # # Geometry after -21.0% step for mode 1; Step length = 0.107 angstroms # Maximum component (any atom: x,y, or z) displacement: 0.200 # 1 O 8.0000 -1.34715713 -0.03312256 0.77074406 # 2 C 6.0000 0.05378487 -0.03899274 0.80768905 # 3 Cl 17.0000 0.65204122 0.04461808 -0.88535428 # 4 H 1.0000 -1.67892265 -0.19282949 1.66784431 # 5 H 1.0000 0.45623929 -0.95831128 1.23018650 # 6 H 1.0000 0.46031682 0.83517913 1.31393070 # # # Geometry after 10.5% step for mode 1; Step length = 0.053 angstroms # Maximum component (any atom: x,y, or z) displacement: 0.100 # 1 O 8.0000 -1.34705419 -0.04351293 0.77004085 # 2 C 6.0000 0.05402544 -0.04348800 0.80748449 # 3 Cl 17.0000 0.65193123 0.04673286 -0.88517424 # 4 H 1.0000 -1.67950595 -0.03407631 1.67569412 # 5 H 1.0000 0.45924661 -0.96485953 1.22281912 # 6 H 1.0000 0.45721094 0.82802393 1.32079753 # # # Geometry after -10.5% step for mode 1; Step length = 0.053 angstroms # Maximum component (any atom: x,y, or z) displacement: 0.100 # 1 O 8.0000 -1.34712282 -0.03658602 0.77050966 # 2 C 6.0000 0.05386506 -0.04049116 0.80762087 # 3 Cl 17.0000 0.65200456 0.04532300 -0.88529426 # 4 H 1.0000 -1.67911708 -0.13991176 1.67046091 # 5 H 1.0000 0.45724173 -0.96049403 1.22773071 # 6 H 1.0000 0.45928153 0.83279406 1.31621964 # # # vib:animation F # # Task times cpu: 46.9s wall: 71.7s # # # NWChem Input Module # ------------------- # # # # NWChem DFT Module # ----------------- # # # swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # # # # Summary of "ao basis" -> "ao basis" (cartesian) # ------------------------------------------------------------------------------ # Tag Description Shells Functions and Types # ---------------- ------------------------------ ------ --------------------- # O 6-311++G(2d,2p) 11 29 5s4p2d # C 6-311++G(2d,2p) 11 29 5s4p2d # Cl 6-311++G(2d,2p) 15 37 7s6p2d # H 6-311++G(2d,2p) 6 10 4s2p # # # # solvent parameters # solvname_short: h2o # solvname_long: water # dielec: 78.4000 # dielecinf: 1.7769 # # --------------- # -cosmo- solvent # --------------- # Cosmo: York-Karplus, doi: 10.1021/jp992097l # dielectric constant -eps- = 78.40 # screen = (eps-1)/(eps ) = 0.98724 # surface charge correction = lagrangian # -lineq- algorithm = 0 # -bem- low level = 3 # -bem- from -octahedral- # gaussian surface charge width = 0.98000 # degree of switching = 1.00000 # switching function tolerance = 0.00010 # atomic radii = # -------------- # 1 8.000 1.576 # 2 6.000 2.096 # 3 17.000 1.750 # 4 1.000 1.172 # 5 1.000 1.172 # 6 1.000 1.172 # # solvent accessible surface # -------------------------- # # ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- # 1 -2.54562815 -0.07568253 1.45560917 1.576 # 2 0.10194174 -0.07934879 1.52605329 2.096 # 3 1.23204067 0.08698018 -1.67285017 1.750 # 4 -3.17343862 -0.16439490 3.16165807 1.172 # 5 0.86595591 -1.81919533 2.31543385 1.172 # 6 0.86595982 1.56924546 2.49161994 1.172 # number of segments per atom = 128 # number of points per atom = 128 # atom ( nspa, nppa ) # ---------------------- # 1 ( 56, 0 ) 0 # 2 ( 82, 0 ) 0 # 3 ( 87, 0 ) 0 # 4 ( 60, 0 ) 0 # 5 ( 30, 0 ) 0 # 6 ( 30, 0 ) 0 # number of -cosmo- surface points = 345 # molecular surface = 78.095 angstrom**2 # molecular volume = 45.994 angstrom**3 # G(cav/disp) = 1.250 kcal/mol # ...... end of -cosmo- initialization ...... # # # Caching 1-el integrals # # General Information # ------------------- # SCF calculation type: DFT # Wavefunction type: closed shell. # No. of atoms : 6 # No. of electrons : 34 # Alpha electrons : 17 # Beta electrons : 17 # Charge : 0 # Spin multiplicity: 1 # Use of symmetry is: off; symmetry adaption is: off # Maximum number of iterations: *** # This is a Direct SCF calculation. # AO basis - number of functions: 125 # number of shells: 55 # Convergence on energy requested: 1.00D-06 # Convergence on density requested: 1.00D-05 # Convergence on gradient requested: 5.00D-04 # # XC Information # -------------- # B3LYP Method XC Potential # Hartree-Fock (Exact) Exchange 0.200 # Slater Exchange Functional 0.800 local # Becke 1988 Exchange Functional 0.720 non-local # Lee-Yang-Parr Correlation Functional 0.810 # VWN I RPA Correlation Functional 0.190 local # # Grid Information # ---------------- # Grid used for XC integration: medium # Radial quadrature: Mura-Knowles # Angular quadrature: Lebedev. # Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. # --- ---------- --------- --------- --------- # O 0.60 49 11.0 434 # C 0.70 49 11.0 434 # Cl 1.00 88 13.0 590 # H 0.35 45 13.0 434 # Grid pruning is: on # Number of quadrature shells: 321 # Spatial weights used: Erf1 # # Convergence Information # ----------------------- # Convergence aids based upon iterative change in # total energy or number of iterations. # Levelshifting, if invoked, occurs when the # HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 # DIIS, if invoked, will attempt to extrapolate # using up to (NFOCK): 10 stored Fock matrices. # # Damping( 0%) Levelshifting(0.5) DIIS # --------------- ------------------- --------------- # dE on: start ASAP start # dE off: 2 iters *** iters *** iters # # # Screening Tolerance Information # ------------------------------- # Density screening/tol_rho: 1.00D-10 # AO Gaussian exp screening on grid/accAOfunc: 14 # CD Gaussian exp screening on grid/accCDfunc: 20 # XC Gaussian exp screening on grid/accXCfunc: 20 # Schwarz screening/accCoul: 1.00D-08 # # # Loading old vectors from job with title : # #swnc: ovc theory=dft xc=b3lyp formula=H3C1O1Cl1 charge=0 mult=1 # # Time after variat. SCF: 58.1 # Time prior to 1st pass: 58.1 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45869212 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # COSMO gas phase # d= 0,ls=0.0,diis 1 -575.3963377063 -6.78D+02 6.06D-08 3.24D-11 58.3 # d= 0,ls=0.0,diis 2 -575.3963377063 5.46D-12 3.16D-08 5.49D-11 58.4 # # Memory utilization after 1st SCF pass: # Heap Space remaining (MW): 45.87 45867804 # Stack Space remaining (MW): 45.87 45874356 # # convergence iter energy DeltaE RMS-Dens Diis-err time # ---------------- ----- ----------------- --------- --------- --------- ------ # COSMO solvation phase # d= 0,ls=0.0,diis 1 -575.4078710540 -1.15D-02 1.86D-03 8.90D-03 58.7 # d= 0,ls=0.0,diis 2 -575.4101630819 -2.29D-03 3.75D-04 3.47D-03 59.0 # d= 0,ls=0.0,diis 3 -575.4104126274 -2.50D-04 1.40D-04 1.37D-03 59.3 # d= 0,ls=0.0,diis 4 -575.4105185941 -1.06D-04 4.71D-05 8.17D-05 59.6 # d= 0,ls=0.0,diis 5 -575.4105256912 -7.10D-06 1.48D-05 6.59D-06 59.9 # d= 0,ls=0.0,diis 6 -575.4105262954 -6.04D-07 3.45D-06 2.82D-07 60.3 # # # Total DFT energy = -575.410526295379 # One electron energy = -997.005720608092 # Coulomb energy = 361.748213326590 # Exchange-Corr. energy = -43.388240732414 # Nuclear repulsion energy = 102.812101040939 # # Numeric. integr. density = 33.999999971836 # # Total iterative time = 2.1s # # # COSMO solvation results # ----------------------- # # gas phase energy = -575.3963377063 # sol phase energy = -575.4105262954 # (electrostatic) solvation energy = 0.0141885891 ( 8.90 kcal/mol) # # DFT Final Molecular Orbital Analysis # ------------------------------------ # # Vector 7 Occ=2.000000D+00 E=-7.229790D+00 # MO Center= 6.5D-01, 4.6D-02, -8.9D-01, r^2= 5.8D-02 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 66 1.232248 3 Cl py 69 0.333097 3 Cl py # # Vector 8 Occ=2.000000D+00 E=-1.065817D+00 # MO Center= -1.1D+00, -4.6D-02, 8.8D-01, r^2= 6.5D-01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 6 0.511881 1 O s 10 0.316014 1 O s # 2 -0.171469 1 O s 35 0.162420 2 C s # # Vector 9 Occ=2.000000D+00 E=-8.620414D-01 # MO Center= 4.2D-01, 2.1D-02, -4.0D-01, r^2= 1.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 63 0.622516 3 Cl s 62 -0.350082 3 Cl s # 64 0.251377 3 Cl s 61 -0.193417 3 Cl s # 35 0.188897 2 C s # # Vector 10 Occ=2.000000D+00 E=-6.762363D-01 # MO Center= -6.3D-02, -2.7D-02, 5.2D-01, r^2= 2.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 35 0.409965 2 C s 63 -0.336429 3 Cl s # 62 0.189256 3 Cl s 64 -0.181919 3 Cl s # # Vector 11 Occ=2.000000D+00 E=-5.551834D-01 # MO Center= -6.8D-01, -4.7D-02, 9.1D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.224875 1 O pz 7 -0.188084 1 O px # 36 0.176449 2 C px 97 0.160756 4 H s # 5 0.156870 1 O pz # # Vector 12 Occ=2.000000D+00 E=-4.982930D-01 # MO Center= -3.5D-02, -4.2D-02, 8.2D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 37 0.280336 2 C py 33 0.197921 2 C py # 8 0.165365 1 O py 107 -0.160698 5 H s # 117 0.160709 6 H s 41 0.159358 2 C py # # Vector 13 Occ=2.000000D+00 E=-4.574513D-01 # MO Center= -2.6D-01, -3.1D-03, 6.1D-02, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 76 0.309251 3 Cl pz 7 -0.216104 1 O px # 67 -0.201726 3 Cl pz 64 -0.180093 3 Cl s # 38 -0.175945 2 C pz 11 -0.171978 1 O px # 36 0.159370 2 C px # # Vector 14 Occ=2.000000D+00 E=-3.835930D-01 # MO Center= -5.3D-01, -1.9D-02, 3.7D-01, r^2= 2.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 9 0.260678 1 O pz 76 0.251134 3 Cl pz # 13 0.215316 1 O pz 10 -0.212481 1 O s # 5 0.182388 1 O pz 67 -0.160509 3 Cl pz # 38 -0.159484 2 C pz # # Vector 15 Occ=2.000000D+00 E=-3.382294D-01 # MO Center= -1.6D-01, 8.4D-03, -1.6D-01, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.431027 3 Cl py 8 -0.284749 1 O py # 78 0.282694 3 Cl py 66 -0.268260 3 Cl py # 12 -0.264906 1 O py 72 0.202338 3 Cl py # 4 -0.196150 1 O py # # Vector 16 Occ=2.000000D+00 E=-3.331951D-01 # MO Center= 5.8D-01, 4.0D-02, -7.7D-01, r^2= 1.5D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 74 0.516075 3 Cl px 77 0.347180 3 Cl px # 65 -0.319665 3 Cl px 71 0.240869 3 Cl px # 76 0.202243 3 Cl pz 43 -0.153929 2 C s # # Vector 17 Occ=2.000000D+00 E=-3.033862D-01 # MO Center= -2.2D-01, -1.5D-02, 2.9D-01, r^2= 2.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 75 0.341903 3 Cl py 8 0.285267 1 O py # 12 0.276493 1 O py 78 0.247406 3 Cl py # 66 -0.209589 3 Cl py 4 0.196775 1 O py # 72 0.159132 3 Cl py # # Vector 18 Occ=0.000000D+00 E=-1.160262D-02 # MO Center= -2.4D-01, -7.8D-02, 1.5D+00, r^2= 9.1D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.392571 2 C s 109 -1.181510 5 H s # 119 -1.181160 6 H s 80 -1.165278 3 Cl s # 39 0.731870 2 C s 99 -0.572657 4 H s # 83 -0.402035 3 Cl pz 79 -0.346625 3 Cl pz # 44 0.333962 2 C px 108 -0.265649 5 H s # # Vector 19 Occ=0.000000D+00 E= 1.160638D-03 # MO Center= 1.4D-01, 3.1D-02, -5.7D-01, r^2= 8.1D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 1.897656 3 Cl s 46 1.252125 2 C pz # 83 1.054334 3 Cl pz 43 -0.922376 2 C s # 99 -0.748369 4 H s 81 -0.404398 3 Cl px # 119 -0.380737 6 H s 109 -0.377218 5 H s # 42 0.305399 2 C pz 63 0.269035 3 Cl s # # Vector 20 Occ=0.000000D+00 E= 1.821640D-02 # MO Center= -9.3D-03, -6.2D-02, 1.2D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 1.704930 2 C s 109 -1.391880 5 H s # 119 -1.390317 6 H s 99 1.243561 4 H s # 14 -0.561366 1 O s 39 0.461251 2 C s # 46 0.410523 2 C pz 10 -0.217631 1 O s # 40 -0.205653 2 C px 77 0.204105 3 Cl px # # Vector 21 Occ=0.000000D+00 E= 2.986686D-02 # MO Center= 9.2D-01, -7.2D-02, 1.4D+00, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.441815 5 H s 119 -3.442155 6 H s # 45 1.633213 2 C py 82 -0.398995 3 Cl py # 16 -0.247691 1 O py # # Vector 22 Occ=0.000000D+00 E= 4.650954D-02 # MO Center= -2.4D-01, -2.4D-02, 4.6D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 6.727246 2 C s 80 -2.820052 3 Cl s # 46 -1.714672 2 C pz 14 -1.517411 1 O s # 83 -1.146394 3 Cl pz 109 -0.931896 5 H s # 119 -0.935871 6 H s 79 0.534248 3 Cl pz # 15 -0.476172 1 O px 99 -0.475693 4 H s # # Vector 23 Occ=0.000000D+00 E= 7.840223D-02 # MO Center= 8.2D-02, 5.7D-04, 1.1D-02, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.053585 2 C s 44 2.529749 2 C px # 99 2.012210 4 H s 109 -1.975139 5 H s # 119 -1.976362 6 H s 83 -1.419998 3 Cl pz # 39 -1.031146 2 C s 14 0.876445 1 O s # 79 0.701041 3 Cl pz 42 0.647346 2 C pz # # Vector 24 Occ=0.000000D+00 E= 8.560821D-02 # MO Center= 8.3D-01, 3.2D-02, -6.1D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 2.746129 2 C s 81 2.025777 3 Cl px # 44 -1.989568 2 C px 99 -1.475887 4 H s # 14 -1.448296 1 O s 98 0.784112 4 H s # 77 -0.515993 3 Cl px 109 -0.502953 5 H s # 119 -0.503851 6 H s 17 -0.451634 1 O pz # # Vector 25 Occ=0.000000D+00 E= 8.614847D-02 # MO Center= -2.2D-01, -3.8D-02, 7.4D-01, r^2= 1.4D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 99 2.246448 4 H s 80 -2.140780 3 Cl s # 46 -2.037340 2 C pz 44 1.627167 2 C px # 14 1.072503 1 O s 39 -0.590948 2 C s # 83 0.534060 3 Cl pz 98 -0.490265 4 H s # 81 0.435070 3 Cl px 79 -0.373188 3 Cl pz # # Vector 26 Occ=0.000000D+00 E= 9.063761D-02 # MO Center= 6.4D-01, 3.9D-02, -7.8D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 82 1.945457 3 Cl py 109 1.412131 5 H s # 119 -1.409996 6 H s 78 -0.700104 3 Cl py # 45 -0.197432 2 C py # # Vector 27 Occ=0.000000D+00 E= 1.087083D-01 # MO Center= -2.8D-01, -3.4D-02, 6.5D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.710159 2 C py 109 5.686162 5 H s # 119 -5.688441 6 H s 108 1.252962 5 H s # 118 -1.255542 6 H s 82 -1.002815 3 Cl py # 16 -0.319375 1 O py 46 0.295983 2 C pz # # Vector 28 Occ=0.000000D+00 E= 1.181015D-01 # MO Center= 6.0D-01, -8.0D-02, 1.5D+00, r^2= 1.3D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 12.269959 2 C s 109 -3.887795 5 H s # 119 -3.884879 6 H s 14 -2.255119 1 O s # 80 -1.518978 3 Cl s 64 -1.385597 3 Cl s # 44 1.278111 2 C px 98 0.839302 4 H s # 108 -0.842689 5 H s 118 -0.842653 6 H s # # Vector 29 Occ=0.000000D+00 E= 1.500408D-01 # MO Center= -2.4D-01, -1.9D-02, 3.6D-01, r^2= 1.2D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 17.309337 2 C s 80 -12.984114 3 Cl s # 83 -4.359883 3 Cl pz 46 -3.359089 2 C pz # 39 2.879899 2 C s 64 2.544392 3 Cl s # 44 2.156814 2 C px 14 -1.760171 1 O s # 109 -1.682953 5 H s 119 -1.677420 6 H s # # Vector 30 Occ=0.000000D+00 E= 1.574293D-01 # MO Center= -5.7D-01, -4.5D-02, 8.4D-01, r^2= 1.1D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 5.803890 2 C s 80 -5.305077 3 Cl s # 39 -3.938212 2 C s 83 -2.089925 3 Cl pz # 46 -1.994897 2 C pz 98 -1.749470 4 H s # 99 1.751096 4 H s 64 1.316355 3 Cl s # 109 -1.245379 5 H s 119 -1.239314 6 H s # # Vector 31 Occ=0.000000D+00 E= 1.697163D-01 # MO Center= 5.8D-01, -7.0D-02, 1.4D+00, r^2= 7.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 109 3.036619 5 H s 119 -3.039350 6 H s # 108 -2.210116 5 H s 118 2.212564 6 H s # 41 -1.590437 2 C py 45 1.031424 2 C py # 107 -0.362526 5 H s 117 0.363105 6 H s # 37 -0.332592 2 C py 12 0.245439 1 O py # # Vector 32 Occ=0.000000D+00 E= 1.913957D-01 # MO Center= -6.5D-01, -5.1D-02, 9.8D-01, r^2= 1.0D+01 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 3.583892 2 C s 80 3.599433 3 Cl s # 46 2.938533 2 C pz 39 2.538241 2 C s # 44 -2.319870 2 C px 14 -1.964359 1 O s # 83 1.461514 3 Cl pz 109 -1.443522 5 H s # 119 -1.447604 6 H s 64 -1.372833 3 Cl s # # Vector 33 Occ=0.000000D+00 E= 1.979528D-01 # MO Center= -5.2D-01, -4.6D-02, 8.7D-01, r^2= 7.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.846629 2 C s 80 -9.330308 3 Cl s # 46 -3.193306 2 C pz 14 -2.721787 1 O s # 83 -2.453802 3 Cl pz 98 1.959164 4 H s # 108 -1.776893 5 H s 118 -1.775355 6 H s # 81 1.748831 3 Cl px 99 -1.535425 4 H s # # Vector 34 Occ=0.000000D+00 E= 2.403092D-01 # MO Center= -8.3D-01, -2.6D-02, 5.5D-01, r^2= 8.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 5.778705 2 C py 109 4.517555 5 H s # 119 -4.516981 6 H s 16 -2.627042 1 O py # 108 1.451589 5 H s 118 -1.448541 6 H s # 41 1.384311 2 C py 82 -0.961529 3 Cl py # 107 0.525344 5 H s 117 -0.525763 6 H s # # Vector 35 Occ=0.000000D+00 E= 2.503893D-01 # MO Center= -1.3D+00, -2.4D-02, 4.6D-01, r^2= 8.7D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 80 9.542850 3 Cl s 43 -8.307433 2 C s # 15 -3.329116 1 O px 46 3.173836 2 C pz # 44 -3.117230 2 C px 39 2.989950 2 C s # 83 2.778343 3 Cl pz 98 -2.498507 4 H s # 99 -2.507904 4 H s 17 2.284112 1 O pz # # Vector 36 Occ=0.000000D+00 E= 2.564788D-01 # MO Center= -1.2D-01, -4.3D-02, 8.2D-01, r^2= 8.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 12.137761 2 C s 98 -4.909733 4 H s # 108 -3.482448 5 H s 118 -3.486535 6 H s # 17 3.348361 1 O pz 14 3.185159 1 O s # 80 -2.932898 3 Cl s 109 -2.618420 5 H s # 119 -2.631236 6 H s 44 2.172658 2 C px # # Vector 37 Occ=0.000000D+00 E= 3.103183D-01 # MO Center= -1.0D+00, -3.5D-02, 6.6D-01, r^2= 8.1D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 16.740683 2 C s 14 -14.092082 1 O s # 80 -6.824060 3 Cl s 39 6.672594 2 C s # 98 4.601386 4 H s 17 -2.370200 1 O pz # 40 -1.974495 2 C px 46 -1.968549 2 C pz # 15 -1.865015 1 O px 109 -1.829659 5 H s # # Vector 38 Occ=0.000000D+00 E= 3.715715D-01 # MO Center= 3.1D-01, 1.9D-03, -4.9D-02, r^2= 5.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 45 4.104772 2 C py 109 2.548751 5 H s # 119 -2.548039 6 H s 108 1.962920 5 H s # 118 -1.963568 6 H s 16 -1.197685 1 O py # 82 -1.163273 3 Cl py 94 -0.839992 3 Cl dyz # 107 -0.570303 5 H s 117 0.570423 6 H s # # Vector 39 Occ=0.000000D+00 E= 3.945416D-01 # MO Center= 7.6D-01, 5.2D-02, -1.0D+00, r^2= 7.0D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 7.981435 2 C s 80 -3.092976 3 Cl s # 79 2.650913 3 Cl pz 64 2.526763 3 Cl s # 83 -2.488180 3 Cl pz 39 -1.483572 2 C s # 108 -1.383838 5 H s 118 -1.383526 6 H s # 109 -1.118779 5 H s 119 -1.118610 6 H s # # Vector 40 Occ=0.000000D+00 E= 4.265084D-01 # MO Center= 5.3D-01, 2.9D-02, -5.5D-01, r^2= 5.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 39 6.128378 2 C s 35 -2.076697 2 C s # 98 -1.903959 4 H s 43 1.880756 2 C s # 77 1.675320 3 Cl px 81 -1.374160 3 Cl px # 108 -1.304944 5 H s 118 -1.305395 6 H s # 56 -1.218507 2 C dyy 17 1.208619 1 O pz # # Vector 41 Occ=0.000000D+00 E= 4.407264D-01 # MO Center= 5.5D-01, 2.8D-02, -5.6D-01, r^2= 2.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 91 1.272768 3 Cl dxy 45 0.727823 2 C py # 41 -0.680712 2 C py 78 0.656687 3 Cl py # 82 -0.574477 3 Cl py 94 0.461609 3 Cl dyz # 109 0.401143 5 H s 119 -0.395922 6 H s # 85 0.317519 3 Cl dxy 108 0.294002 5 H s # # Vector 42 Occ=0.000000D+00 E= 4.431919D-01 # MO Center= 3.3D-01, 6.0D-03, -9.9D-02, r^2= 6.4D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 11.775837 2 C s 39 7.932072 2 C s # 80 -7.378396 3 Cl s 14 -6.487409 1 O s # 98 4.170589 4 H s 17 -2.625669 1 O pz # 35 -2.354140 2 C s 79 -2.115644 3 Cl pz # 42 -2.059045 2 C pz 83 -1.454180 3 Cl pz # # Vector 43 Occ=0.000000D+00 E= 4.500575D-01 # MO Center= 5.7D-01, 4.0D-02, -7.9D-01, r^2= 5.6D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 78 2.228836 3 Cl py 82 -1.248338 3 Cl py # 109 -1.181727 5 H s 119 1.183187 6 H s # 45 -1.131309 2 C py 108 -1.112164 5 H s # 118 1.114788 6 H s 75 -0.965928 3 Cl py # 41 -0.947907 2 C py 54 -0.429169 2 C dxy # # Vector 44 Occ=0.000000D+00 E= 4.525509D-01 # MO Center= 2.2D-01, -6.3D-03, 1.3D-01, r^2= 5.3D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 4.704801 2 C s 80 -3.323631 3 Cl s # 14 -2.184248 1 O s 98 2.170543 4 H s # 10 2.069718 1 O s 42 -1.536008 2 C pz # 40 1.484116 2 C px 77 0.985422 3 Cl px # 79 -0.903273 3 Cl pz 99 -0.851226 4 H s # # Vector 45 Occ=0.000000D+00 E= 4.909329D-01 # MO Center= -2.2D-01, 9.6D-03, -1.8D-01, r^2= 5.8D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 43 4.318875 2 C s 98 -3.397637 4 H s # 64 3.291638 3 Cl s 80 -2.385104 3 Cl s # 17 1.875005 1 O pz 77 -1.703669 3 Cl px # 39 1.664884 2 C s 10 1.445318 1 O s # 40 1.449000 2 C px 63 -1.305482 3 Cl s # # Vector 46 Occ=0.000000D+00 E= 5.099960D-01 # MO Center= 2.4D-01, -4.7D-02, 8.9D-01, r^2= 4.1D+00 # Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function # ----- ------------ --------------- ----- ------------ --------------- # 108 1.995240 5 H s 118 -1.992615 6 H s # 119 0.723274 6 H s 78 0.717778 3 Cl py # 109 -0.720413 5 H s 82 -0.694290 3 Cl py # 41 0.627394 2 C py 45 0.545534 2 C py # 54 0.492655 2 C dxy 91 -0.454013 3 Cl dxy # # # center of mass # -------------- # x = 0.03237672 y = 0.00699058 z = -0.13444422 # # moments of inertia (a.u.) # ------------------ # 186.508256982262 -7.024587372760 135.102157177774 # -7.024587372760 348.682540280706 9.069726122695 # 135.102157177774 9.069726122695 174.720105598032 # # Multipole analysis of the density # --------------------------------- # # L x y z total alpha beta nuclear # - - - - ----- ----- ---- ------- # 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 # # 1 1 0 0 0.082237 0.166221 0.166221 -0.250206 # 1 0 1 0 -0.085188 -0.033977 -0.033977 -0.017235 # 1 0 0 1 1.630592 0.649570 0.649570 0.331452 # # 2 2 0 0 -19.627984 -54.453654 -54.453654 89.279324 # 2 1 1 0 0.095237 -1.762268 -1.762268 3.619774 # 2 1 0 1 -1.803552 33.907253 33.907253 -69.618058 # 2 0 2 0 -18.982960 -12.497101 -12.497101 6.011243 # 2 0 1 1 -0.240524 2.331469 2.331469 -4.903462 # 2 0 0 2 -14.372194 -57.217184 -57.217184 100.062173 # # # Task times cpu: 2.2s wall: 2.5s # # # NWChem Input Module # ------------------- # # # Summary of allocated global arrays #----------------------------------- # No active global arrays # # # # GA Statistics for process 0 # ------------------------------ # # create destroy get put acc scatter gather read&inc #calls: 4993 5034 1.15e+06 2.23e+04 1.42e+04 0 0 7995 #number of processes/call 1.22e+00 4.48e+00 5.39e+00 0.00e+00 0.00e+00 #bytes total: 1.16e+09 7.56e+07 2.76e+08 0.00e+00 0.00e+00 6.40e+04 #bytes remote: 1.08e+09 5.82e+07 2.61e+08 0.00e+00 0.00e+00 0.00e+00 #Max memory consumed for GA by this process: 249528 bytes # #MA_summarize_allocated_blocks: starting scan ... #MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks #MA usage statistics: # # allocation statistics: # heap stack # ---- ----- # current number of blocks 0 0 # maximum number of blocks 26 54 # current total bytes 0 0 # maximum total bytes 80136 33195752 # maximum total K-bytes 81 33196 # maximum total M-bytes 1 34 # # # CITATION # -------- # Please cite the following reference when publishing # results obtained with NWChem: # # M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, # T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, # E. Apra, T.L. Windus, W.A. de Jong # "NWChem: a comprehensive and scalable open-source # solution for large scale molecular simulations" # Comput. Phys. Commun. 181, 1477 (2010) # doi:10.1016/j.cpc.2010.04.018 # # AUTHORS # ------- # E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, # T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, # J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, # S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, # F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, # A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, # P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, # D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, # A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, # A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, # H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, # K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, # H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, # A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, # R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, # K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, # A. T. Wong, Z. Zhang. # # Total times cpu: 60.3s wall: 108.5s # title "swnc: e theory=ccsd(t) formula=C1Cl1H3O1 charge=0 mult=1 machinejob:arrow3 " #vtag= osmiles:OCCl:osmiles echo start ccsdt-xxx-C1Cl1H3O1-68920 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym O -1.347088 -0.040049 0.770275 C 0.053945 -0.041990 0.807553 Cl 0.651968 0.046028 -0.885234 H -1.679312 -0.086994 1.673078 H 0.458244 -0.962677 1.225275 H 0.458246 0.830409 1.318509 end basis "ao basis" cartesian print C library "6-311++G(2d,2p)" Cl library "6-311++G(2d,2p)" H library "6-311++G(2d,2p)" O library "6-311++G(2d,2p)" end scf maxiter 501 end ccsd freeze atomic maxiter 51 end task ccsd(t) energy ignore ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow3 program = /home/bylaska/bin/nwchem date = Sat Mar 4 17:27:53 2017 compiled = Thu_Mar_02_15:09:09_2017 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29081 ga revision = 10752 input = /home/bylaska/SNWC/tntjob_68920/unknown-C1Cl1H3O1-69939-2017-3-4-1:59:57.nw prefix = ccsdt-xxx-C1Cl1H3O1-68920. data base = /home/bylaska/SNWC/tntjob_68920/ccsdt-xxx-C1Cl1H3O1-68920.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/SNWC/tntjob_68920 0 scratch = . NWChem Input Module ------------------- swnc: e theory=ccsd(t) formula=C1Cl1H3O1 charge=0 mult=1 machinejob:arrow3 -------------------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.34319388 -0.03978082 0.76511612 2 C 6.0000 0.05783912 -0.04172182 0.80239412 3 Cl 17.0000 0.65586212 0.04629618 -0.89039288 4 H 1.0000 -1.67541788 -0.08672582 1.66791912 5 H 1.0000 0.46213812 -0.96240882 1.22011612 6 H 1.0000 0.46214012 0.83067718 1.31335012 Atomic Mass ----------- O 15.994910 C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 102.8121084926 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.40153 2 Stretch 1 4 0.96314 3 Stretch 2 3 1.79747 4 Stretch 2 5 1.08886 5 Stretch 2 6 1.08886 6 Bend 1 2 3 107.90667 7 Bend 1 2 5 112.49163 8 Bend 1 2 6 112.49153 9 Bend 2 1 4 108.65193 10 Bend 3 2 5 106.21011 11 Bend 3 2 6 106.21011 12 Bend 5 2 6 111.07373 13 Torsion 3 2 1 4 179.99981 14 Torsion 4 1 2 5 63.17209 15 Torsion 4 1 2 6 -63.17251 XYZ format geometry ------------------- 6 geometry O -1.34319388 -0.03978082 0.76511612 C 0.05783912 -0.04172182 0.80239412 Cl 0.65586212 0.04629618 -0.89039288 H -1.67541788 -0.08672582 1.66791912 H 0.46213812 -0.96240882 1.22011612 H 0.46214012 0.83067718 1.31335012 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.64851 | 1.40153 3 Cl | 2 C | 3.39673 | 1.79747 4 H | 1 O | 1.82006 | 0.96314 5 H | 2 C | 2.05765 | 1.08886 6 H | 2 C | 2.05765 | 1.08886 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 O | 4 H | 108.65 1 O | 2 C | 3 Cl | 107.91 1 O | 2 C | 5 H | 112.49 1 O | 2 C | 6 H | 112.49 3 Cl | 2 C | 5 H | 106.21 3 Cl | 2 C | 6 H | 106.21 5 H | 2 C | 6 H | 111.07 ------------------------------------------------------------------------------ number of included internuclear angles: 7 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 Cl (Chlorine) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.05819000E+05 0.000738 1 S 1.58720000E+04 0.005718 1 S 3.61965000E+03 0.029495 1 S 1.03080000E+03 0.117286 1 S 3.39908000E+02 0.362949 1 S 1.24538000E+02 0.584149 2 S 1.24538000E+02 0.134177 2 S 4.95135000E+01 0.624250 2 S 2.08056000E+01 0.291756 3 S 6.58346000E+00 1.000000 4 S 2.56468000E+00 1.000000 5 S 5.59763000E-01 1.000000 6 S 1.83273000E-01 1.000000 7 P 5.89776000E+02 0.002391 7 P 1.39849000E+02 0.018504 7 P 4.51413000E+01 0.081377 7 P 1.68733000E+01 0.221552 7 P 6.74110000E+00 0.772569 8 P 6.74110000E+00 -1.572244 8 P 2.77152000E+00 0.992389 9 P 1.02387000E+00 1.000000 10 P 3.81368000E-01 1.000000 11 P 1.09437000E-01 1.000000 12 S 4.83000000E-02 1.000000 13 P 4.83000000E-02 1.000000 14 D 1.50000000E+00 1.000000 15 D 3.75000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d NWChem SCF Module ----------------- swnc: e theory=ccsd(t) formula=C1Cl1H3O1 charge=0 mult=1 machinejob:arrow3 ao basis = "ao basis" functions = 125 atoms = 6 closed shells = 17 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = atomic output vectors = /home/bylaska/SNWC/tntjob_68920/ccsdt-xxx-C1Cl1H3O1-68920.movecs use symmetry = F symmetry adapt = F Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d Forming initial guess at 0.9s Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -573.42440583 Non-variational initial energy ------------------------------ Total energy = -574.467781 1-e energy = -994.121422 2-e energy = 316.841532 HOMO = -0.348837 LUMO = 0.024982 Starting SCF solution at 1.5s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-06 Maximum no. of iterations : 501 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- Integral file = ./ccsdt-xxx-C1Cl1H3O1-68920.aoints.00 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 32 Max. records in file = 45588 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.080D+06 #integrals = 2.798D+07 #direct = 0.0% #cached =100.0% File balance: exchanges= 172 moved= 76 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -573.9490579667 1.01D+00 1.92D-01 2.3 2 -574.0069054263 2.90D-01 6.35D-02 3.8 3 -574.0137615874 2.29D-02 6.61D-03 5.5 4 -574.0138328703 2.38D-04 3.74D-05 6.4 5 -574.0138328776 3.48D-08 8.58D-09 8.0 Final RHF results ------------------ Total SCF energy = -574.013832877648 One-electron energy = -996.140764108962 Two-electron energy = 319.314822738755 Nuclear repulsion energy = 102.812108492559 Time for solution = 7.5s Final eigenvalues ----------------- 1 1 -104.8283 2 -20.5939 3 -11.3587 4 -10.5540 5 -8.0224 6 -8.0195 7 -8.0194 8 -1.4019 9 -1.1195 10 -0.9032 11 -0.7367 12 -0.6829 13 -0.6085 14 -0.5221 15 -0.4990 16 -0.4506 17 -0.4348 18 0.0323 19 0.0626 20 0.0653 21 0.0882 22 0.1296 23 0.1377 24 0.1539 25 0.1567 26 0.1667 27 0.1731 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 8 Occ=2.000000D+00 E=-1.401888D+00 MO Center= -1.1D+00, -4.5D-02, 8.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.522264 1 O s 10 0.298505 1 O s 2 -0.174647 1 O s 35 0.151563 2 C s Vector 9 Occ=2.000000D+00 E=-1.119527D+00 MO Center= 4.3D-01, 2.0D-02, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.606039 3 Cl s 62 -0.344532 3 Cl s 64 0.240461 3 Cl s 35 0.209777 2 C s 61 -0.178798 3 Cl s Vector 10 Occ=2.000000D+00 E=-9.032350D-01 MO Center= 2.0D-02, -2.8D-02, 5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.396096 2 C s 63 -0.342061 3 Cl s 62 0.193661 3 Cl s 64 -0.166587 3 Cl s Vector 11 Occ=2.000000D+00 E=-7.366926D-01 MO Center= -8.2D-01, -4.7D-02, 9.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.250737 1 O pz 97 0.209140 4 H s 7 -0.181143 1 O px 36 0.163870 2 C px 5 0.162402 1 O pz 13 0.153330 1 O pz Vector 12 Occ=2.000000D+00 E=-6.828689D-01 MO Center= -1.4D-01, -4.4D-02, 8.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.273099 2 C py 8 0.207959 1 O py 33 0.175977 2 C py 12 0.173297 1 O py 107 -0.173797 5 H s 117 0.173797 6 H s Vector 13 Occ=2.000000D+00 E=-6.085310D-01 MO Center= -6.7D-01, -1.9D-02, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.261970 1 O px 76 -0.232838 3 Cl pz 11 0.212976 1 O px 36 -0.195913 2 C px 9 0.194124 1 O pz 10 -0.182700 1 O s 3 0.165201 1 O px 13 0.154517 1 O pz Vector 14 Occ=2.000000D+00 E=-5.221381D-01 MO Center= -3.2D-02, -3.9D-03, 7.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.339696 3 Cl pz 38 -0.213406 2 C pz 9 0.204517 1 O pz 67 -0.200957 3 Cl pz 74 -0.178625 3 Cl px 13 0.168253 1 O pz 10 -0.161857 1 O s 64 -0.154041 3 Cl s 42 -0.150764 2 C pz Vector 15 Occ=2.000000D+00 E=-4.989841D-01 MO Center= -7.2D-01, -2.9D-02, 5.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.381099 1 O py 12 0.358737 1 O py 4 0.245840 1 O py 75 -0.236224 3 Cl py Vector 16 Occ=2.000000D+00 E=-4.506484D-01 MO Center= 6.0D-01, 4.1D-02, -7.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.537439 3 Cl px 77 0.338178 3 Cl px 65 -0.307381 3 Cl px 71 0.223528 3 Cl px 76 0.212972 3 Cl pz 43 -0.174296 2 C s Vector 17 Occ=2.000000D+00 E=-4.348289D-01 MO Center= 4.7D-01, 2.4D-02, -4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.527007 3 Cl py 78 0.344235 3 Cl py 66 -0.299865 3 Cl py 72 0.218644 3 Cl py Vector 18 Occ=0.000000D+00 E= 3.234735D-02 MO Center= -4.8D-01, -1.4D-01, 2.6D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.016702 2 C s 109 -2.023555 5 H s 119 -2.023548 6 H s 80 -1.783904 3 Cl s 99 -1.320787 4 H s 14 -0.901358 1 O s 83 -0.468933 3 Cl pz 15 -0.450625 1 O px 108 -0.355834 5 H s 118 -0.355834 6 H s Vector 19 Occ=0.000000D+00 E= 6.264075D-02 MO Center= -7.8D-01, -1.1D-01, 2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.027040 2 C s 99 2.416144 4 H s 109 -2.209139 5 H s 119 -2.209163 6 H s 44 0.865320 2 C px 39 -0.672565 2 C s 80 -0.502179 3 Cl s 14 -0.469223 1 O s 35 0.278379 2 C s 15 0.245160 1 O px Vector 20 Occ=0.000000D+00 E= 6.532696D-02 MO Center= 1.1D+00, -1.0D-01, 1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.674364 5 H s 119 -4.674353 6 H s 45 2.274470 2 C py 16 -0.244829 1 O py 108 -0.215256 5 H s 118 0.215255 6 H s 41 -0.190964 2 C py 82 -0.182580 3 Cl py Vector 21 Occ=0.000000D+00 E= 8.823104D-02 MO Center= 5.8D-01, 4.1D-02, -7.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -6.639770 3 Cl s 43 6.189826 2 C s 46 -3.592551 2 C pz 83 -2.795280 3 Cl pz 81 1.131470 3 Cl px 44 0.890962 2 C px 64 0.782752 3 Cl s 99 0.732446 4 H s 14 -0.650143 1 O s 39 -0.523756 2 C s Vector 22 Occ=0.000000D+00 E= 1.295969D-01 MO Center= -1.1D-02, -4.6D-03, 8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.631569 1 O s 44 2.541768 2 C px 99 1.865338 4 H s 43 -1.595250 2 C s 39 -1.228769 2 C s 46 1.109530 2 C pz 109 -1.076836 5 H s 119 -1.076834 6 H s 80 0.826330 3 Cl s 15 0.750201 1 O px Vector 23 Occ=0.000000D+00 E= 1.377351D-01 MO Center= 1.9D-01, -3.2D-02, 6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.806103 2 C s 14 -2.414372 1 O s 99 -2.352441 4 H s 46 2.131078 2 C pz 44 -2.059392 2 C px 80 1.344362 3 Cl s 83 -0.938240 3 Cl pz 109 -0.867382 5 H s 119 -0.867389 6 H s 98 0.604138 4 H s Vector 24 Occ=0.000000D+00 E= 1.538593D-01 MO Center= 7.8D-01, 6.4D-02, -1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 2.302732 3 Cl py 45 -1.455952 2 C py 78 -0.915454 3 Cl py 108 -0.251471 5 H s 118 0.251470 6 H s Vector 25 Occ=0.000000D+00 E= 1.566924D-01 MO Center= 6.9D-01, 5.9D-02, -1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 2.787306 2 C px 81 -2.227107 3 Cl px 14 1.563846 1 O s 99 1.379099 4 H s 80 -1.242961 3 Cl s 83 -1.159260 3 Cl pz 98 -0.757621 4 H s 77 0.730415 3 Cl px 39 0.572817 2 C s 17 0.391755 1 O pz Vector 26 Occ=0.000000D+00 E= 1.667022D-01 MO Center= 1.1D+00, -7.9D-02, 1.5D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.288854 2 C s 80 -5.903015 3 Cl s 109 -4.445936 5 H s 119 -4.445894 6 H s 14 -2.776125 1 O s 44 2.367870 2 C px 83 -1.747226 3 Cl pz 108 -1.476004 5 H s 118 -1.475998 6 H s 46 -0.891313 2 C pz Vector 27 Occ=0.000000D+00 E= 1.731031D-01 MO Center= -2.8D-01, -3.4D-02, 6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 6.433818 2 C py 109 6.275358 5 H s 119 -6.275380 6 H s 108 1.257993 5 H s 118 -1.258004 6 H s 82 -0.806589 3 Cl py 16 -0.705945 1 O py 46 0.334531 2 C pz 78 -0.294355 3 Cl py 107 -0.175696 5 H s Vector 28 Occ=0.000000D+00 E= 2.223200D-01 MO Center= 2.1D-01, -1.4D-02, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.635778 2 C s 80 -6.277745 3 Cl s 39 2.450211 2 C s 14 -2.316390 1 O s 79 -1.422076 3 Cl pz 46 -1.403530 2 C pz 109 -1.339691 5 H s 119 -1.339693 6 H s 42 -1.215474 2 C pz 83 -1.122654 3 Cl pz Vector 29 Occ=0.000000D+00 E= 2.351706D-01 MO Center= 1.4D-01, 3.1D-02, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.134141 2 C s 80 -14.207446 3 Cl s 64 4.856768 3 Cl s 83 -4.877560 3 Cl pz 46 -4.082059 2 C pz 81 2.079555 3 Cl px 44 1.489692 2 C px 63 -1.051856 3 Cl s 14 -0.822591 1 O s 93 -0.816881 3 Cl dyy Vector 30 Occ=0.000000D+00 E= 2.577236D-01 MO Center= -1.2D+00, -6.7D-02, 1.3D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.306615 2 C s 14 -2.600195 1 O s 98 2.352247 4 H s 99 -1.930029 4 H s 108 -1.716869 5 H s 118 -1.716887 6 H s 15 -1.604515 1 O px 43 1.396432 2 C s 10 -1.200371 1 O s 35 -1.179533 2 C s Vector 31 Occ=0.000000D+00 E= 2.759877D-01 MO Center= 5.4D-01, -7.2D-02, 1.4D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 2.855313 5 H s 118 -2.855283 6 H s 109 -2.019550 5 H s 119 2.019559 6 H s 41 1.907876 2 C py 37 0.310073 2 C py 12 -0.296145 1 O py 107 0.289818 5 H s 117 -0.289817 6 H s 16 0.210513 1 O py Vector 32 Occ=0.000000D+00 E= 2.806286D-01 MO Center= -9.6D-01, -6.0D-02, 1.2D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.109490 2 C s 80 4.565199 3 Cl s 43 3.868234 2 C s 46 3.196355 2 C pz 98 -3.069287 4 H s 64 -2.313511 3 Cl s 15 -1.907296 1 O px 83 1.817760 3 Cl pz 44 -1.755304 2 C px 14 -1.734611 1 O s Vector 33 Occ=0.000000D+00 E= 3.212675D-01 MO Center= -5.4D-01, -4.6D-02, 8.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.503375 2 C s 80 -11.169819 3 Cl s 108 -3.889099 5 H s 118 -3.889102 6 H s 46 -3.173098 2 C pz 14 -3.035051 1 O s 83 -2.723617 3 Cl pz 39 2.210821 2 C s 40 1.866635 2 C px 109 -1.695578 5 H s Vector 34 Occ=0.000000D+00 E= 3.451918D-01 MO Center= -1.2D+00, -3.4D-02, 6.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 5.647566 2 C py 109 4.071360 5 H s 119 -4.071329 6 H s 16 -2.799211 1 O py 108 1.836146 5 H s 118 -1.836074 6 H s 41 1.537413 2 C py 82 -0.998451 3 Cl py 12 0.586796 1 O py 107 0.473930 5 H s Vector 35 Occ=0.000000D+00 E= 3.662265D-01 MO Center= -6.0D-01, -3.4D-02, 6.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.147582 1 O s 98 -7.187672 4 H s 17 4.669099 1 O pz 44 2.460034 2 C px 80 2.429804 3 Cl s 108 -2.108146 5 H s 118 -2.108209 6 H s 10 -1.943601 1 O s 81 -1.345047 3 Cl px 64 -1.166993 3 Cl s Vector 36 Occ=0.000000D+00 E= 3.760970D-01 MO Center= -9.2D-01, -1.4D-02, 2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 4.299288 3 Cl s 15 -2.732742 1 O px 39 2.745735 2 C s 17 2.486067 1 O pz 44 -2.482454 2 C px 99 -2.100023 4 H s 14 -2.071524 1 O s 98 -2.081819 4 H s 10 1.636625 1 O s 43 -1.417026 2 C s Vector 37 Occ=0.000000D+00 E= 4.369309D-01 MO Center= -7.8D-01, -2.8D-02, 5.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.247202 2 C s 14 -12.376472 1 O s 39 7.747992 2 C s 80 -5.332747 3 Cl s 98 3.100249 4 H s 40 -2.876236 2 C px 109 -2.060303 5 H s 119 -2.060293 6 H s 15 -2.042938 1 O px 108 -1.504186 5 H s Vector 38 Occ=0.000000D+00 E= 5.369292D-01 MO Center= 3.4D-01, -4.3D-03, 8.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.177480 2 C py 109 1.914850 5 H s 119 -1.914901 6 H s 108 1.698394 5 H s 118 -1.698457 6 H s 82 -0.964937 3 Cl py 107 -0.894445 5 H s 117 0.894470 6 H s 16 -0.818447 1 O py 41 -0.690460 2 C py center of mass -------------- x = 0.03973576 y = 0.00749749 z = -0.14419282 moments of inertia (a.u.) ------------------ 186.508217902076 -7.024554605826 135.102120272744 -7.024554605826 348.682442441656 9.069724938040 135.102120272744 9.069724938040 174.720049923887 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 8.42 1.08 0.91 0.93 1.00 2.13 0.66 1.52 0.01 0.01 0.03 0.14 2 C 6 5.73 1.10 0.89 0.55 0.77 1.42 0.12 0.61 -0.04 -0.01 0.06 0.27 3 Cl 17 17.22 0.78 1.19 0.91 1.07 1.09 0.58 7.40 -1.49 1.01 3.02 1.30 0.13 -0.09 0.01 0.31 4 H 1 0.75 0.26 0.37 0.05 -0.00 0.02 0.05 5 H 1 0.94 0.27 0.53 0.10 0.01 0.01 0.02 6 H 1 0.94 0.27 0.53 0.10 0.01 0.01 0.02 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 34.000000 1 1 0 0 0.045978 0.000000 0.000000 1 0 1 0 -0.069931 0.000000 -0.000000 1 0 0 1 1.344866 0.000000 0.000000 2 2 0 0 -19.577067 0.000000 89.277457 2 1 1 0 0.078386 0.000000 3.619630 2 1 0 1 -1.507371 0.000000 -69.615605 2 0 2 0 -18.876796 0.000000 6.011236 2 0 1 1 -0.207000 0.000000 -4.903294 2 0 0 2 -14.906632 0.000000 100.058924 ------------------------------------------------------------ EAF file 0: "./ccsdt-xxx-C1Cl1H3O1-68920.aoints.00" size=9437184 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- calls: 18 5 0 13 13 data(b): 9.44e+06 2.62e+06 0.00e+00 6.82e+06 time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------ Parallel integral file used 657 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 125 Number of shells: 55 Number of occupied orbitals: 17 Number of occ. correlated orbitals: 10 Block length: 16 Superscript MO index range: 8 - 17 Subscript MO index range: 8 - 125 MO coefficients read from: /home/bylaska/SNWC/tntjob Number of operator matrices in core: 110 Half-transformed integrals produced Pass: 1 Index range: 8 - 17 Time: 2.55 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -574.013832877647928 MP2 Corr. energy: -0.540604935909246 Total MP2 energy: -574.554437813557229 **************************************************************************** the segmented parallel ccsd program: 32 nodes **************************************************************************** level of theory ccsd(t) number of core 7 number of occupied 10 number of virtual 108 number of deleted 0 total functions 125 number of shells 55 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-05 maxit = 51 mxvec = 5 memory 124498004 Using 1 OpenMP thread(s) in CCSD IO offset 20.000000000000000 IO error message >End of File file_read_ga: failing reading from /home/bylaska/SNWC/tntjob_68920/ccsdt-xxx-C1Cl1H3O1-68920.t2 Failed reading restart vector from /home/bylaska/SNWC/tntjob_68920/ccsdt-xxx-C1Cl1H3O1-68920.t2 Using MP2 initial guess vector ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- 1 -0.5500973575 -5.501D-01 2.368D-02 15.90 0.00 8.98 2 -0.5628549438 -1.276D-02 6.581D-02 9.62 0.00 2.20 3 -0.5638696986 -1.015D-03 5.608D-03 9.22 0.00 2.22 4 -0.5652365605 -1.367D-03 5.240D-04 9.06 0.00 2.32 5 -0.5654070362 -1.705D-04 1.597D-03 8.98 0.00 2.49 6 -0.5654090494 -2.013D-06 4.032D-04 9.36 0.00 2.78 7 -0.5654081807 8.687D-07 2.717D-04 8.89 0.00 2.37 8 -0.5654078820 2.986D-07 9.862D-05 8.85 0.00 2.36 9 -0.5654068874 9.947D-07 1.500D-05 9.33 0.00 2.31 10 -0.5654071554 -2.680D-07 5.789D-06 9.21 0.00 2.34 11 -0.5654072985 -1.431D-07 1.207D-06 9.24 0.00 2.28 12 -0.5654073514 -5.287D-08 3.575D-07 8.96 0.00 2.28 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -574.013832877647928 CCSD corr. energy: -0.565407351413841 Total CCSD energy: -574.579240229061725 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.125122465777009 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.440284885636832 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.700550191086797 Total SCS-CCSD energy: -574.714383068734719 memory 124498004 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 566892; memtrn= 1488397; memavail= 124496908 memory available/node 124496908 total number of virtual orbitals 108 number of virtuals per integral pass 108 number of integral evaluations 1 number of occupied per triples pass 10 number of triples passes 1 commencing integral evaluation 1 at 130.35 symmetry use F commencing triples evaluation - blocking 1 ccsd(t): done 1 out of 108 progress: 0.9% ccsd(t): done 2 out of 108 progress: 1.9% ccsd(t): done 3 out of 108 progress: 2.8% ccsd(t): done 4 out of 108 progress: 3.7% ccsd(t): done 5 out of 108 progress: 4.6% ccsd(t): done 6 out of 108 progress: 5.6% ccsd(t): done 7 out of 108 progress: 6.5% ccsd(t): done 8 out of 108 progress: 7.4% ccsd(t): done 9 out of 108 progress: 8.3% ccsd(t): done 10 out of 108 progress: 9.3% ccsd(t): done 11 out of 108 progress: 10.2% ccsd(t): done 12 out of 108 progress: 11.1% ccsd(t): done 13 out of 108 progress: 12.0% ccsd(t): done 14 out of 108 progress: 13.0% ccsd(t): done 15 out of 108 progress: 13.9% ccsd(t): done 16 out of 108 progress: 14.8% ccsd(t): done 17 out of 108 progress: 15.7% ccsd(t): done 18 out of 108 progress: 16.7% ccsd(t): done 19 out of 108 progress: 17.6% ccsd(t): done 20 out of 108 progress: 18.5% ccsd(t): done 21 out of 108 progress: 19.4% ccsd(t): done 22 out of 108 progress: 20.4% ccsd(t): done 23 out of 108 progress: 21.3% ccsd(t): done 24 out of 108 progress: 22.2% ccsd(t): done 25 out of 108 progress: 23.1% ccsd(t): done 26 out of 108 progress: 24.1% ccsd(t): done 27 out of 108 progress: 25.0% ccsd(t): done 28 out of 108 progress: 25.9% ccsd(t): done 29 out of 108 progress: 26.9% ccsd(t): done 30 out of 108 progress: 27.8% ccsd(t): done 31 out of 108 progress: 28.7% ccsd(t): done 32 out of 108 progress: 29.6% ccsd(t): done 33 out of 108 progress: 30.6% ccsd(t): done 34 out of 108 progress: 31.5% ccsd(t): done 35 out of 108 progress: 32.4% ccsd(t): done 36 out of 108 progress: 33.3% ccsd(t): done 37 out of 108 progress: 34.3% ccsd(t): done 38 out of 108 progress: 35.2% ccsd(t): done 39 out of 108 progress: 36.1% ccsd(t): done 40 out of 108 progress: 37.0% ccsd(t): done 41 out of 108 progress: 38.0% ccsd(t): done 42 out of 108 progress: 38.9% ccsd(t): done 43 out of 108 progress: 39.8% ccsd(t): done 44 out of 108 progress: 40.7% ccsd(t): done 45 out of 108 progress: 41.7% ccsd(t): done 46 out of 108 progress: 42.6% ccsd(t): done 47 out of 108 progress: 43.5% ccsd(t): done 48 out of 108 progress: 44.4% ccsd(t): done 49 out of 108 progress: 45.4% ccsd(t): done 50 out of 108 progress: 46.3% ccsd(t): done 51 out of 108 progress: 47.2% ccsd(t): done 52 out of 108 progress: 48.1% ccsd(t): done 53 out of 108 progress: 49.1% ccsd(t): done 54 out of 108 progress: 50.0% ccsd(t): done 55 out of 108 progress: 50.9% ccsd(t): done 56 out of 108 progress: 51.9% ccsd(t): done 57 out of 108 progress: 52.8% ccsd(t): done 58 out of 108 progress: 53.7% ccsd(t): done 59 out of 108 progress: 54.6% ccsd(t): done 60 out of 108 progress: 55.6% ccsd(t): done 61 out of 108 progress: 56.5% ccsd(t): done 62 out of 108 progress: 57.4% ccsd(t): done 63 out of 108 progress: 58.3% ccsd(t): done 64 out of 108 progress: 59.3% ccsd(t): done 65 out of 108 progress: 60.2% ccsd(t): done 66 out of 108 progress: 61.1% ccsd(t): done 67 out of 108 progress: 62.0% ccsd(t): done 68 out of 108 progress: 63.0% ccsd(t): done 69 out of 108 progress: 63.9% ccsd(t): done 70 out of 108 progress: 64.8% ccsd(t): done 71 out of 108 progress: 65.7% ccsd(t): done 72 out of 108 progress: 66.7% ccsd(t): done 73 out of 108 progress: 67.6% ccsd(t): done 74 out of 108 progress: 68.5% ccsd(t): done 75 out of 108 progress: 69.4% ccsd(t): done 76 out of 108 progress: 70.4% ccsd(t): done 77 out of 108 progress: 71.3% ccsd(t): done 78 out of 108 progress: 72.2% ccsd(t): done 79 out of 108 progress: 73.1% ccsd(t): done 80 out of 108 progress: 74.1% ccsd(t): done 81 out of 108 progress: 75.0% ccsd(t): done 82 out of 108 progress: 75.9% ccsd(t): done 83 out of 108 progress: 76.9% ccsd(t): done 84 out of 108 progress: 77.8% ccsd(t): done 85 out of 108 progress: 78.7% ccsd(t): done 86 out of 108 progress: 79.6% ccsd(t): done 87 out of 108 progress: 80.6% ccsd(t): done 88 out of 108 progress: 81.5% ccsd(t): done 89 out of 108 progress: 82.4% ccsd(t): done 90 out of 108 progress: 83.3% ccsd(t): done 91 out of 108 progress: 84.3% ccsd(t): done 92 out of 108 progress: 85.2% ccsd(t): done 93 out of 108 progress: 86.1% ccsd(t): done 94 out of 108 progress: 87.0% ccsd(t): done 95 out of 108 progress: 88.0% ccsd(t): done 96 out of 108 progress: 88.9% ccsd(t): done 97 out of 108 progress: 89.8% ccsd(t): done 98 out of 108 progress: 90.7% ccsd(t): done 99 out of 108 progress: 91.7% ccsd(t): done 100 out of 108 progress: 92.6% ccsd(t): done 101 out of 108 progress: 93.5% ccsd(t): done 102 out of 108 progress: 94.4% ccsd(t): done 103 out of 108 progress: 95.4% ccsd(t): done 104 out of 108 progress: 96.3% ccsd(t): done 105 out of 108 progress: 97.2% ccsd(t): done 106 out of 108 progress: 98.1% ccsd(t): done 107 out of 108 progress: 99.1% ccsd(t): done 108 out of 108 progress: 100.0% Time for integral evaluation pass 1 9.55 Time for triples evaluation pass 1 36.70 pseudo-e(mp4) -0.20791412191891E-01 pseudo-e(mp5) 0.72053625131515E-03 e(t) -0.20070875940576E-01 -------------- CCSD(T) Energy -------------- Reference energy: -574.013832877647928 CCSD corr. energy: -0.565407351413841 T(CCSD) corr. energy: -0.020791412191891 Total CCSD+T(CCSD) energy: -574.600031641253622 CCSD corr. energy: -0.565407351413841 (T) corr. energy: -0.020070875940576 Total CCSD(T) energy: -574.599311105002357 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.09 0.09 0.09 0.09 0.00 iterdrv 1 1.24 1.24 1.24 1.24 0.00 pampt 12 1.26 1.26 1.26 1.26 0.00 t2pm 12 1.11 1.11 1.11 1.11 0.00 sxy 12 0.82 0.68 1.86 3.02 0.00 ints 74781 2.25 2.09 2.22 2.45 0.00 f_write 98 0.06 0.05 0.06 0.07 0.00 t2eri 588 9.51 8.08 8.92 9.61 0.00 idx2 588 21.73 20.35 21.39 22.54 0.00 idx34 12 0.24 0.19 0.20 0.24 0.00 ht2pm 12 0.47 0.47 0.47 0.47 0.00 itm 12 78.83 78.83 78.83 78.83 0.00 pdiis 12 0.02 0.02 0.02 0.02 0.00 r_read 539 0.26 0.20 0.23 0.27 0.00 triples 1 0.01 0.01 0.01 0.01 0.00 rdtrpo 1 0.04 0.04 0.04 0.04 0.00 trpmos 1 9.55 9.55 9.55 9.55 0.00 trpdrv 1 19.11 17.67 18.94 20.17 0.00 dovvv 3740 13.15 12.33 13.27 14.20 0.00 doooo 3740 2.76 2.58 2.76 2.98 0.00 tengy 3400 1.67 1.55 1.71 1.84 0.00 Total 164.19 164.18 164.19 164.19 0.00 Task times cpu: 173.9s wall: 175.9s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 529 529 1.73e+04 2.25e+04 2.39e+05 0 0 4628 number of processes/call 1.86e+00 2.73e+00 1.16e+00 0.00e+00 0.00e+00 bytes total: 9.23e+08 1.56e+08 6.68e+08 0.00e+00 0.00e+00 3.70e+04 bytes remote: 6.06e+08 6.19e+07 4.75e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 13067528 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 17 41 current total bytes 0 0 maximum total bytes 16812472 897712824 maximum total K-bytes 16813 897713 maximum total M-bytes 17 898 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 174.6s wall: 176.7s