From 0a025a01fedc25c3073ba0ca26e8f2dfe75e47e2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 1 Jul 2021 10:25:20 -0700 Subject: [PATCH] more libxc qas [ci skip] --- QA/tests/libxc_li2freq/libxc_li2freq.nw | 34 + QA/tests/libxc_li2freq/libxc_li2freq.out | 5524 ++++++++++++++++++++++ 2 files changed, 5558 insertions(+) create mode 100644 QA/tests/libxc_li2freq/libxc_li2freq.nw create mode 100644 QA/tests/libxc_li2freq/libxc_li2freq.out diff --git a/QA/tests/libxc_li2freq/libxc_li2freq.nw b/QA/tests/libxc_li2freq/libxc_li2freq.nw new file mode 100644 index 0000000000..1d09b28b29 --- /dev/null +++ b/QA/tests/libxc_li2freq/libxc_li2freq.nw @@ -0,0 +1,34 @@ +echo + +start li2freq + +charge 0 + +geometry +li 0 0 0 +li 0 0 2.76296 +end + +basis "ao basis" +* library "6-311+G*" +end +dft +xc gga_x_mpw91 +grid fine +convergence energy 1d-9 +end +driver + clear + tight +end + +task dft optimize +dft;grid xfine;end +task dft freq + + + + + + + diff --git a/QA/tests/libxc_li2freq/libxc_li2freq.out b/QA/tests/libxc_li2freq/libxc_li2freq.out new file mode 100644 index 0000000000..2ae3dbec87 --- /dev/null +++ b/QA/tests/libxc_li2freq/libxc_li2freq.out @@ -0,0 +1,5524 @@ + argument 1 = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_li2freq/libxc_li2freq.nw + + + +============================== echo of input deck ============================== +echo + +start li2freq + +charge 0 + +geometry +li 0 0 0 +li 0 0 2.76296 +end + +basis "ao basis" +* library "6-311+G*" +end +dft +xc gga_x_mpw91 +grid fine +convergence energy 1d-9 +end +driver + clear + tight +end + +task dft optimize +dft;grid xfine;end +task dft freq + + + + + + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2020 + 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 = WE40672 + program = /Users/edo/nwchem/nwchem-cache1/bin/MACX64/nwchem + date = Thu Jul 1 10:24:17 2021 + + compiled = Wed_Jun_30_22:43:23_2021 + source = /Users/edo/nwchem/nwchem-cache1 + nwchem branch = 7.0.0 + nwchem revision = 81fb0583ab + ga revision = 5.8.0 + use scalapack = T + input = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_li2freq/libxc_li2freq.nw + prefix = li2freq. + data base = ./li2freq.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + ORDER OF PRIMARY AXIS IS BEING SET TO 4 + D4H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.00000000 0.00000000 -1.38148000 + 2 li 3.0000 0.00000000 0.00000000 1.38148000 + + Atomic Mass + ----------- + + li 7.016000 + + + Effective nuclear repulsion energy (a.u.) 1.7237293486 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 2.76296 + + + XYZ format geometry + ------------------- + 2 + geometry + li 0.00000000 0.00000000 -1.38148000 + li 0.00000000 0.00000000 1.38148000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 li | 1 li | 5.22124 | 2.76296 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311+G* on all atoms + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + no constraints, skipping 0.000000000000000E+000 + maximum gradient threshold (gmax) = 0.000015 + rms gradient threshold (grms) = 0.000010 + maximum cartesian step threshold (xmax) = 0.000060 + rms cartesian step threshold (xrms) = 0.000040 + 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) = 20 + 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 + + 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 li 3.0000 0.00000000 0.00000000 -1.38148000 + 2 li 3.0000 0.00000000 0.00000000 1.38148000 + + Atomic Mass + ----------- + + li 7.016000 + + + Effective nuclear repulsion energy (a.u.) 1.7237293486 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + li (Lithium) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.00460000E+02 0.002287 + 1 S 1.34433000E+02 0.017635 + 1 S 3.04365000E+01 0.087343 + 1 S 8.62639000E+00 0.280977 + 1 S 2.48332000E+00 0.658741 + 1 S 3.03179000E-01 0.118712 + + 2 S 4.86890000E+00 0.093329 + 2 S 8.56924000E-01 0.943045 + 2 S 2.43227000E-01 -0.002798 + + 3 P 4.86890000E+00 0.032766 + 3 P 8.56924000E-01 0.159792 + 3 P 2.43227000E-01 0.885667 + + 4 S 6.35070000E-02 1.000000 + + 5 P 6.35070000E-02 1.000000 + + 6 S 2.43683000E-02 1.000000 + + 7 P 2.43683000E-02 1.000000 + + 8 S 7.40000000E-03 1.000000 + + 9 P 7.40000000E-03 1.000000 + + 10 D 2.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 11 + a1u 0 + a2g 0 + a2u 11 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 10 + eu 10 + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 24.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -14.86401107 + + Non-variational initial energy + ------------------------------ + + Total energy = -14.802333 + 1-e energy = -22.837773 + 2-e energy = 6.311711 + HOMO = -0.161183 + LUMO = -0.022466 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 a2u 9 eg 10 eg + 11 a1g 12 eu 13 eu + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + Integral file = ./li2freq.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 185272 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.512D+04 #integrals = 1.160D+05 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./li2freq.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 16 Max. recs in file = 988041 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.65 12645644 + Stack Space remaining (MW): 13.11 13106828 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -14.8532899717 -1.66D+01 1.95D-02 2.28D-02 0.3 + d= 0,ls=0.0,diis 2 -14.8557607473 -2.47D-03 1.57D-03 2.88D-04 0.4 + d= 0,ls=0.0,diis 3 -14.8557456024 1.51D-05 9.67D-04 2.54D-04 0.4 + d= 0,ls=0.0,diis 4 -14.8559673223 -2.22D-04 6.14D-05 1.97D-06 0.4 + d= 0,ls=0.0,diis 5 -14.8559680974 -7.75D-07 9.24D-06 4.13D-09 0.4 + d= 0,ls=0.0,diis 6 -14.8559681009 -3.44D-09 1.15D-07 1.27D-12 0.4 + d= 0,ls=0.0,diis 7 -14.8559681009 -1.01D-12 2.32D-08 2.70D-14 0.5 + + + Total DFT energy = -14.855968100866 + One electron energy = -22.991388626448 + Coulomb energy = 9.945353472057 + Exchange-Corr. energy = -3.533662295071 + Nuclear repulsion energy = 1.723729348596 + + Numeric. integr. density = 6.000000017158 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 2.0 2.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 1.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.847557D+00 Symmetry=a1g + MO Center= 0.0D+00, 0.0D+00, 1.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.436602 1 Li s 24 0.436602 2 Li s + 2 0.296556 1 Li s 25 0.296556 2 Li s + 6 0.036670 1 Li s 29 0.036670 2 Li s + + Vector 2 Occ=2.000000D+00 E=-1.847344D+00 Symmetry=a2u + MO Center= 0.0D+00, 0.0D+00, -3.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.437637 1 Li s 24 -0.437637 2 Li s + 2 0.292405 1 Li s 25 -0.292405 2 Li s + 14 0.213340 1 Li s 37 -0.213340 2 Li s + 10 -0.129137 1 Li s 33 0.129137 2 Li s + 6 0.083816 1 Li s 29 -0.083816 2 Li s + + Vector 3 Occ=2.000000D+00 E=-9.863056D-02 Symmetry=a1g + MO Center= -1.6D-15, 2.3D-15, 7.9D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.326910 1 Li s 29 0.326910 2 Li s + 10 0.209653 1 Li s 33 0.209653 2 Li s + 2 -0.104484 1 Li s 25 -0.104484 2 Li s + 1 -0.087182 1 Li s 24 -0.087182 2 Li s + 9 0.055463 1 Li pz 32 -0.055463 2 Li pz + + Vector 4 Occ=0.000000D+00 E=-5.232952D-02 Symmetry=a2u + MO Center= -2.3D-14, 2.8D-14, -3.6D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.083355 1 Li s 37 -1.083355 2 Li s + 6 0.298847 1 Li s 29 -0.298847 2 Li s + 13 -0.216274 1 Li pz 36 -0.216274 2 Li pz + 17 0.196761 1 Li pz 40 0.196761 2 Li pz + 10 0.161402 1 Li s 33 -0.161402 2 Li s + + Vector 5 Occ=0.000000D+00 E=-3.152820D-02 Symmetry=eu + MO Center= -3.0D-16, 9.5D-15, 2.0D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.242302 1 Li py 31 0.242302 2 Li py + 12 0.225060 1 Li py 35 0.225060 2 Li py + 4 0.117017 1 Li py 27 0.117017 2 Li py + 16 0.115118 1 Li py 39 0.115118 2 Li py + + Vector 6 Occ=0.000000D+00 E=-3.152820D-02 Symmetry=eu + MO Center= -2.9D-15, -3.4D-16, -3.6D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.242302 1 Li px 30 0.242302 2 Li px + 11 0.225060 1 Li px 34 0.225060 2 Li px + 3 0.117017 1 Li px 26 0.117017 2 Li px + 15 0.115118 1 Li px 38 0.115118 2 Li px + + Vector 7 Occ=0.000000D+00 E=-2.293631D-02 Symmetry=a1g + MO Center= -9.8D-16, -1.9D-15, 4.4D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.305504 1 Li pz 36 -0.305504 2 Li pz + 14 -0.273192 1 Li s 37 -0.273192 2 Li s + 9 0.247933 1 Li pz 32 -0.247933 2 Li pz + 17 0.182748 1 Li pz 40 -0.182748 2 Li pz + 5 0.142157 1 Li pz 28 -0.142157 2 Li pz + + Vector 8 Occ=0.000000D+00 E= 2.732064D-03 Symmetry=a1g + MO Center= 1.4D-13, -1.4D-13, 5.6D-14, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.803191 1 Li s 33 0.803191 2 Li s + 14 -0.778014 1 Li s 37 -0.778014 2 Li s + 17 -0.396665 1 Li pz 40 0.396665 2 Li pz + 13 -0.330445 1 Li pz 36 0.330445 2 Li pz + 9 -0.112582 1 Li pz 32 0.112582 2 Li pz + + Vector 9 Occ=0.000000D+00 E= 3.491708D-03 Symmetry=eg + MO Center= 1.5D-13, -2.5D-13, 2.9D-14, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288347 1 Li py 39 -1.288347 2 Li py + 15 -0.787466 1 Li px 38 0.787466 2 Li px + 12 0.401111 1 Li py 35 -0.401111 2 Li py + 11 -0.245168 1 Li px 34 0.245168 2 Li px + 8 0.110218 1 Li py 31 -0.110218 2 Li py + + Vector 10 Occ=0.000000D+00 E= 3.491708D-03 Symmetry=eg + MO Center= 4.7D-14, 2.9D-14, 1.1D-14, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.288347 1 Li px 38 -1.288347 2 Li px + 16 0.787466 1 Li py 39 -0.787466 2 Li py + 11 0.401111 1 Li px 34 -0.401111 2 Li px + 12 0.245168 1 Li py 35 -0.245168 2 Li py + 7 0.110218 1 Li px 30 -0.110218 2 Li px + + Vector 11 Occ=0.000000D+00 E= 5.374333D-03 Symmetry=a2u + MO Center= -1.8D-13, 1.9D-13, 6.3D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.714872 1 Li s 37 -10.714872 2 Li s + 17 3.113858 1 Li pz 40 3.113858 2 Li pz + 10 0.695922 1 Li s 33 -0.695922 2 Li s + 6 0.165637 1 Li s 29 -0.165637 2 Li s + 13 0.107980 1 Li pz 36 0.107980 2 Li pz + + Vector 12 Occ=0.000000D+00 E= 9.083324D-03 Symmetry=eu + MO Center= -1.2D-13, 1.4D-13, -1.8D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.464557 1 Li py 39 0.464557 2 Li py + 15 -0.403264 1 Li px 38 -0.403264 2 Li px + 12 -0.213539 1 Li py 35 -0.213539 2 Li py + 11 0.185365 1 Li px 34 0.185365 2 Li px + 8 -0.114597 1 Li py 31 -0.114597 2 Li py + + Vector 13 Occ=0.000000D+00 E= 9.083324D-03 Symmetry=eu + MO Center= -1.2D-14, -1.0D-14, -2.1D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.464557 1 Li px 38 0.464557 2 Li px + 16 0.403264 1 Li py 39 0.403264 2 Li py + 11 -0.213539 1 Li px 34 -0.213539 2 Li px + 12 -0.185365 1 Li py 35 -0.185365 2 Li py + 7 -0.114597 1 Li px 30 -0.114597 2 Li px + + Vector 14 Occ=0.000000D+00 E= 1.364687D-02 Symmetry=a1g + MO Center= 2.4D-15, -2.4D-15, 3.8D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.736430 1 Li pz 40 -1.736430 2 Li pz + 14 -0.312187 1 Li s 37 -0.312187 2 Li s + 9 -0.163807 1 Li pz 32 0.163807 2 Li pz + 13 -0.143003 1 Li pz 36 0.143003 2 Li pz + 10 -0.090891 1 Li s 33 -0.090891 2 Li s + + Vector 15 Occ=0.000000D+00 E= 2.544268D-02 Symmetry=a2u + MO Center= -1.8D-14, 4.0D-14, -6.4D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 63.776419 1 Li s 37 -63.776419 2 Li s + 17 14.546631 1 Li pz 40 14.546631 2 Li pz + 13 0.841740 1 Li pz 36 0.841740 2 Li pz + 10 0.377122 1 Li s 33 -0.377122 2 Li s + 6 -0.061660 1 Li s 29 0.061660 2 Li s + + Vector 16 Occ=0.000000D+00 E= 3.063023D-02 Symmetry=eg + MO Center= -1.2D-14, -7.9D-15, 4.5D-15, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.810698 1 Li px 38 -1.810698 2 Li px + 16 1.233757 1 Li py 39 -1.233757 2 Li py + 11 -0.899593 1 Li px 34 0.899593 2 Li px + 12 -0.612957 1 Li py 35 0.612957 2 Li py + 7 -0.158946 1 Li px 30 0.158946 2 Li px + + Vector 17 Occ=0.000000D+00 E= 3.063023D-02 Symmetry=eg + MO Center= 2.1D-14, -3.1D-14, -3.9D-15, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.810698 1 Li py 39 -1.810698 2 Li py + 15 -1.233757 1 Li px 38 1.233757 2 Li px + 12 -0.899593 1 Li py 35 0.899593 2 Li py + 11 0.612957 1 Li px 34 -0.612957 2 Li px + 8 -0.158946 1 Li py 31 0.158946 2 Li py + + Vector 18 Occ=0.000000D+00 E= 5.525493D-02 Symmetry=a2u + MO Center= 8.4D-15, 5.6D-15, -1.6D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.034766 1 Li s 33 -9.034766 2 Li s + 14 -7.877880 1 Li s 37 7.877880 2 Li s + 13 4.840748 1 Li pz 36 4.840748 2 Li pz + 17 -2.356097 1 Li pz 40 -2.356097 2 Li pz + 9 -0.220944 1 Li pz 32 -0.220944 2 Li pz + + Vector 19 Occ=0.000000D+00 E= 7.559762D-02 Symmetry=a1g + MO Center= 2.4D-16, 3.0D-16, 4.4D-13, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.567317 1 Li pz 36 -1.567317 2 Li pz + 17 -1.241563 1 Li pz 40 1.241563 2 Li pz + 9 -0.641020 1 Li pz 32 0.641020 2 Li pz + 6 -0.475373 1 Li s 29 -0.475373 2 Li s + 10 0.247650 1 Li s 33 0.247650 2 Li s + + Vector 20 Occ=0.000000D+00 E= 8.504333D-02 Symmetry=eu + MO Center= 9.1D-22, 1.3D-21, 3.2D-16, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.933922 1 Li py 35 0.933922 2 Li py + 8 -0.704320 1 Li py 31 -0.704320 2 Li py + 11 0.665431 1 Li px 34 0.665431 2 Li px + 7 -0.501837 1 Li px 30 -0.501837 2 Li px + 16 -0.367990 1 Li py 39 -0.367990 2 Li py + + Vector 21 Occ=0.000000D+00 E= 8.504333D-02 Symmetry=eu + MO Center= 1.9D-17, 7.8D-17, 2.3D-15, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.933922 1 Li px 34 0.933922 2 Li px + 7 -0.704320 1 Li px 30 -0.704320 2 Li px + 12 -0.665431 1 Li py 35 -0.665431 2 Li py + 8 0.501837 1 Li py 31 0.501837 2 Li py + 15 -0.367990 1 Li px 38 -0.367990 2 Li px + + Vector 22 Occ=0.000000D+00 E= 8.839403D-02 Symmetry=a1g + MO Center= -2.9D-16, 1.0D-15, 5.5D-13, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.138703 1 Li s 33 2.138703 2 Li s + 6 -1.877029 1 Li s 29 -1.877029 2 Li s + 14 -0.697095 1 Li s 37 -0.697095 2 Li s + 9 0.371882 1 Li pz 32 -0.371882 2 Li pz + 13 -0.315042 1 Li pz 36 0.315042 2 Li pz + + Vector 23 Occ=0.000000D+00 E= 1.085313D-01 Symmetry=eg + MO Center= -2.5D-16, -4.4D-15, -6.9D-15, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.019942 1 Li py 35 -2.019942 2 Li py + 16 -1.306853 1 Li py 39 1.306853 2 Li py + 8 -1.157877 1 Li py 31 1.157877 2 Li py + 4 -0.150207 1 Li py 27 0.150207 2 Li py + 11 0.117280 1 Li px 34 -0.117280 2 Li px + + Vector 24 Occ=0.000000D+00 E= 1.085313D-01 Symmetry=eg + MO Center= 1.0D-14, -5.4D-16, 2.8D-15, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.019942 1 Li px 34 -2.019942 2 Li px + 15 -1.306853 1 Li px 38 1.306853 2 Li px + 7 -1.157877 1 Li px 30 1.157877 2 Li px + 3 -0.150207 1 Li px 26 0.150207 2 Li px + 12 -0.117280 1 Li py 35 0.117280 2 Li py + + Vector 25 Occ=0.000000D+00 E= 1.110017D-01 Symmetry=a2u + MO Center= -1.0D-14, -1.8D-17, -7.7D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.609493 1 Li s 37 -31.609493 2 Li s + 10 -7.997736 1 Li s 33 7.997736 2 Li s + 17 6.928769 1 Li pz 40 6.928769 2 Li pz + 13 -1.736349 1 Li pz 36 -1.736349 2 Li pz + 6 1.357218 1 Li s 29 -1.357218 2 Li s + + Vector 26 Occ=0.000000D+00 E= 1.878363D-01 Symmetry=a2u + MO Center= -2.0D-16, -1.4D-16, 3.1D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.638319 1 Li s 14 -7.646089 1 Li s + 33 -7.638319 2 Li s 37 7.646089 2 Li s + 13 3.604098 1 Li pz 36 3.604098 2 Li pz + 6 -2.632765 1 Li s 29 2.632765 2 Li s + 17 -1.931617 1 Li pz 40 -1.931617 2 Li pz + + Vector 27 Occ=0.000000D+00 E= 3.803911D-01 Symmetry=a1g + MO Center= -1.1D-17, 1.0D-17, -3.7D-14, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.972817 1 Li pz 32 -0.972817 2 Li pz + 13 -0.906958 1 Li pz 36 0.906958 2 Li pz + 5 -0.682996 1 Li pz 28 0.682996 2 Li pz + 17 0.434965 1 Li pz 40 -0.434965 2 Li pz + 23 -0.393365 1 Li dzz 46 -0.393365 2 Li dzz + + Vector 28 Occ=0.000000D+00 E= 3.873902D-01 Symmetry=eu + MO Center= -4.5D-18, -1.1D-17, 2.3D-16, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.831043 1 Li dxz 43 -0.831043 2 Li dxz + 22 -0.713934 1 Li dyz 45 0.713934 2 Li dyz + 7 -0.152038 1 Li px 30 -0.152038 2 Li px + 8 0.130613 1 Li py 31 0.130613 2 Li py + 11 0.104976 1 Li px 34 0.104976 2 Li px + + Vector 29 Occ=0.000000D+00 E= 3.873902D-01 Symmetry=eu + MO Center= 7.6D-25, 8.9D-25, 4.9D-16, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.831043 1 Li dyz 45 -0.831043 2 Li dyz + 20 0.713934 1 Li dxz 43 -0.713934 2 Li dxz + 8 -0.152038 1 Li py 31 -0.152038 2 Li py + 7 -0.130613 1 Li px 30 -0.130613 2 Li px + 12 0.104976 1 Li py 35 0.104976 2 Li py + + Vector 30 Occ=0.000000D+00 E= 4.130337D-01 Symmetry=a2u + MO Center= 7.0D-18, -2.2D-17, 3.8D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.480292 1 Li s 37 -7.480292 2 Li s + 9 -2.071034 1 Li pz 32 -2.071034 2 Li pz + 17 1.508835 1 Li pz 40 1.508835 2 Li pz + 13 1.090280 1 Li pz 36 1.090280 2 Li pz + 5 0.824358 1 Li pz 28 0.824358 2 Li pz + + Vector 31 Occ=0.000000D+00 E= 4.202600D-01 Symmetry=b1g + MO Center= -4.6D-17, -6.0D-17, -4.5D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.593259 1 Li dxx 21 -0.593259 1 Li dyy + 41 0.593259 2 Li dxx 44 -0.593259 2 Li dyy + + Vector 32 Occ=0.000000D+00 E= 4.202600D-01 Symmetry=b2g + MO Center= 6.2D-16, 5.5D-16, -1.9D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.186519 1 Li dxy 42 1.186519 2 Li dxy + + Vector 33 Occ=0.000000D+00 E= 4.351794D-01 Symmetry=eu + MO Center= 1.4D-17, -2.5D-17, 9.8D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.871867 1 Li px 30 0.871867 2 Li px + 3 -0.786351 1 Li px 26 -0.786351 2 Li px + 11 -0.523781 1 Li px 34 -0.523781 2 Li px + 8 -0.498818 1 Li py 31 -0.498818 2 Li py + 4 0.449892 1 Li py 27 0.449892 2 Li py + + Vector 34 Occ=0.000000D+00 E= 4.351794D-01 Symmetry=eu + MO Center= -6.5D-16, -3.7D-16, 3.8D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.871867 1 Li py 31 0.871867 2 Li py + 4 -0.786351 1 Li py 27 -0.786351 2 Li py + 12 -0.523781 1 Li py 35 -0.523781 2 Li py + 7 0.498818 1 Li px 30 0.498818 2 Li px + 3 -0.449892 1 Li px 26 -0.449892 2 Li px + + Vector 35 Occ=0.000000D+00 E= 4.372682D-01 Symmetry=eg + MO Center= 8.7D-23, -8.0D-23, -1.4D-15, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.005888 1 Li py 31 -1.005888 2 Li py + 7 -0.841375 1 Li px 12 -0.844012 1 Li py + 30 0.841375 2 Li px 35 0.844012 2 Li py + 11 0.705975 1 Li px 34 -0.705975 2 Li px + 4 -0.691416 1 Li py 27 0.691416 2 Li py + + Vector 36 Occ=0.000000D+00 E= 4.372682D-01 Symmetry=eg + MO Center= -4.6D-18, 7.9D-18, -8.1D-15, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.005888 1 Li px 30 -1.005888 2 Li px + 8 0.841375 1 Li py 11 -0.844012 1 Li px + 31 -0.841375 2 Li py 34 0.844012 2 Li px + 12 -0.705975 1 Li py 35 0.705975 2 Li py + 3 -0.691416 1 Li px 26 0.691416 2 Li px + + Vector 37 Occ=0.000000D+00 E= 4.867627D-01 Symmetry=b2u + MO Center= 1.2D-16, 2.5D-17, 1.6D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.633460 1 Li dxx 21 -0.633460 1 Li dyy + 41 -0.633460 2 Li dxx 44 0.633460 2 Li dyy + + Vector 38 Occ=0.000000D+00 E= 4.867627D-01 Symmetry=b1u + MO Center= -8.9D-17, -1.0D-16, 2.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.266921 1 Li dxy 42 -1.266921 2 Li dxy + + Vector 39 Occ=0.000000D+00 E= 5.674987D-01 Symmetry=a1g + MO Center= -1.5D-17, 3.7D-18, -5.2D-15, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.288918 1 Li s 29 1.288918 2 Li s + 10 -0.805846 1 Li s 33 -0.805846 2 Li s + 23 -0.798534 1 Li dzz 46 -0.798534 2 Li dzz + 9 -0.682481 1 Li pz 32 0.682481 2 Li pz + 5 0.661950 1 Li pz 28 -0.661950 2 Li pz + + Vector 40 Occ=0.000000D+00 E= 6.248318D-01 Symmetry=eg + MO Center= 2.3D-20, 5.2D-20, -2.2D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.404647 1 Li dxz 43 1.404647 2 Li dxz + 22 0.632381 1 Li dyz 45 0.632381 2 Li dyz + 7 0.474567 1 Li px 30 -0.474567 2 Li px + 8 0.213653 1 Li py 31 -0.213653 2 Li py + 11 -0.209967 1 Li px 34 0.209967 2 Li px + + Vector 41 Occ=0.000000D+00 E= 6.248318D-01 Symmetry=eg + MO Center= -1.1D-19, 4.8D-20, -4.1D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.404647 1 Li dyz 45 1.404647 2 Li dyz + 20 -0.632381 1 Li dxz 43 -0.632381 2 Li dxz + 8 0.474567 1 Li py 31 -0.474567 2 Li py + 7 -0.213653 1 Li px 30 0.213653 2 Li px + 12 -0.209967 1 Li py 35 0.209967 2 Li py + + Vector 42 Occ=0.000000D+00 E= 7.721397D-01 Symmetry=a2u + MO Center= -1.3D-19, -3.6D-19, 2.7D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.741802 1 Li s 37 -7.741802 2 Li s + 10 -2.178107 1 Li s 33 2.178107 2 Li s + 23 -1.692815 1 Li dzz 46 1.692815 2 Li dzz + 17 1.666339 1 Li pz 40 1.666339 2 Li pz + 9 -1.273851 1 Li pz 32 -1.273851 2 Li pz + + Vector 43 Occ=0.000000D+00 E= 8.268639D-01 Symmetry=a1g + MO Center= -1.7D-17, -7.3D-18, 2.8D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.033674 1 Li s 29 5.033674 2 Li s + 10 -2.082783 1 Li s 33 -2.082783 2 Li s + 18 -1.682796 1 Li dxx 21 -1.682796 1 Li dyy + 41 -1.682796 2 Li dxx 44 -1.682796 2 Li dyy + 23 -1.325110 1 Li dzz 46 -1.325110 2 Li dzz + + Vector 44 Occ=0.000000D+00 E= 1.013152D+00 Symmetry=a2u + MO Center= 5.6D-19, -2.5D-19, -9.8D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.563216 1 Li s 37 -15.563216 2 Li s + 10 -9.372866 1 Li s 33 9.372866 2 Li s + 6 8.213938 1 Li s 29 -8.213938 2 Li s + 17 3.505979 1 Li pz 40 3.505979 2 Li pz + 13 -3.028636 1 Li pz 36 -3.028636 2 Li pz + + Vector 45 Occ=0.000000D+00 E= 3.577901D+00 Symmetry=a1g + MO Center= -5.5D-19, -7.6D-20, -2.9D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.622148 1 Li s 29 -1.622148 2 Li s + 2 1.528769 1 Li s 25 1.528769 2 Li s + 1 -1.221966 1 Li s 24 -1.221966 2 Li s + 10 0.831021 1 Li s 33 0.831021 2 Li s + 18 0.388465 1 Li dxx 21 0.388465 1 Li dyy + + Vector 46 Occ=0.000000D+00 E= 3.920006D+00 Symmetry=a2u + MO Center= 4.4D-18, 2.1D-18, 2.1D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.617928 1 Li s 37 -9.617928 2 Li s + 10 -5.762730 1 Li s 33 5.762730 2 Li s + 6 4.141757 1 Li s 29 -4.141757 2 Li s + 17 2.190478 1 Li pz 40 2.190478 2 Li pz + 13 -1.998549 1 Li pz 36 -1.998549 2 Li pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 95.632707489389 0.000000000000 0.000000000000 + 0.000000000000 95.632707489389 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -3.000000 -3.000000 6.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -12.453375 -6.226687 -6.226687 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.453375 -6.226687 -6.226687 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.744163 -22.318071 -22.318071 40.891979 + + + Parallel integral file used 3 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 24.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.000000 0.000000 -2.610619 0.000000 0.000000 0.000912 + 2 li 0.000000 0.000000 2.610619 0.000000 0.000000 -0.000912 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.12 | + ---------------------------------------- + | WALL | 0.00 | 0.12 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -14.85596810 0.0D+00 0.00091 0.00091 0.00000 0.00000 0.6 + + + + + 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 2.76296 -0.00091 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 11 + a1u 0 + a2g 0 + a2u 11 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 10 + eu 10 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 24.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 a1g 9 eg 10 eg + 11 a2u 12 eu 13 eu + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + Integral file = ./li2freq.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 185272 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.512D+04 #integrals = 1.160D+05 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./li2freq.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 16 Max. recs in file = 988041 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.65 12645644 + Stack Space remaining (MW): 13.11 13106828 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -14.8559720866 -1.66D+01 5.10D-05 1.92D-07 0.8 + d= 0,ls=0.0,diis 2 -14.8559721090 -2.23D-08 1.17D-05 1.60D-08 0.8 + d= 0,ls=0.0,diis 3 -14.8559721139 -4.88D-09 5.64D-06 9.27D-09 0.8 + d= 0,ls=0.0,diis 4 -14.8559721218 -7.93D-09 2.13D-07 2.41D-11 0.8 + d= 0,ls=0.0,diis 5 -14.8559721218 -7.15D-12 1.19D-08 4.85D-14 0.8 + + + Total DFT energy = -14.855972121799 + One electron energy = -22.988307751600 + Coulomb energy = 9.943678476079 + Exchange-Corr. energy = -3.533566830324 + Nuclear repulsion energy = 1.722223984045 + + Numeric. integr. density = 6.000000017238 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 2.0 2.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 1.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.847599D+00 Symmetry=a1g + MO Center= 3.9D-28, 3.7D-28, -7.2D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.436604 1 Li s 24 0.436604 2 Li s + 2 0.296559 1 Li s 25 0.296559 2 Li s + 6 0.036671 1 Li s 29 0.036671 2 Li s + + Vector 2 Occ=2.000000D+00 E=-1.847389D+00 Symmetry=a2u + MO Center= -4.6D-41, -3.2D-41, 7.2D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.437637 1 Li s 24 -0.437637 2 Li s + 2 0.292407 1 Li s 25 -0.292407 2 Li s + 14 0.212833 1 Li s 37 -0.212833 2 Li s + 10 -0.128825 1 Li s 33 0.128825 2 Li s + 6 0.083702 1 Li s 29 -0.083702 2 Li s + + Vector 3 Occ=2.000000D+00 E=-9.861566D-02 Symmetry=a1g + MO Center= -4.2D-43, -4.0D-43, 3.9D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.326993 1 Li s 29 0.326993 2 Li s + 10 0.209707 1 Li s 33 0.209707 2 Li s + 2 -0.104442 1 Li s 25 -0.104442 2 Li s + 1 -0.087149 1 Li s 24 -0.087149 2 Li s + 9 0.055418 1 Li pz 32 -0.055418 2 Li pz + + Vector 4 Occ=0.000000D+00 E=-5.236254D-02 Symmetry=a2u + MO Center= -1.8D-14, -1.7D-14, -5.2D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.080090 1 Li s 37 -1.080090 2 Li s + 6 0.298991 1 Li s 29 -0.298991 2 Li s + 13 -0.215918 1 Li pz 36 -0.215918 2 Li pz + 17 0.196275 1 Li pz 40 0.196275 2 Li pz + 10 0.162083 1 Li s 33 -0.162083 2 Li s + + Vector 5 Occ=0.000000D+00 E=-3.151361D-02 Symmetry=eu + MO Center= 5.4D-15, 3.8D-15, 3.2D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.198491 1 Li px 30 0.198491 2 Li px + 11 0.184450 1 Li px 34 0.184450 2 Li px + 8 0.139109 1 Li py 31 0.139109 2 Li py + 12 0.129269 1 Li py 35 0.129269 2 Li py + 3 0.095837 1 Li px 26 0.095837 2 Li px + + Vector 6 Occ=0.000000D+00 E=-3.151361D-02 Symmetry=eu + MO Center= -1.1D-14, 1.5D-14, 1.6D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.198491 1 Li py 31 0.198491 2 Li py + 12 0.184450 1 Li py 35 0.184450 2 Li py + 7 -0.139109 1 Li px 30 -0.139109 2 Li px + 11 -0.129269 1 Li px 34 -0.129269 2 Li px + 4 0.095837 1 Li py 27 0.095837 2 Li py + + Vector 7 Occ=0.000000D+00 E=-2.295282D-02 Symmetry=a1g + MO Center= 2.2D-14, -2.9D-14, 2.5D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.305448 1 Li pz 36 -0.305448 2 Li pz + 14 -0.272904 1 Li s 37 -0.272904 2 Li s + 9 0.248014 1 Li pz 32 -0.248014 2 Li pz + 17 0.182681 1 Li pz 40 -0.182681 2 Li pz + 5 0.142136 1 Li pz 28 -0.142136 2 Li pz + + Vector 8 Occ=0.000000D+00 E= 2.719191D-03 Symmetry=a1g + MO Center= -6.6D-14, -1.1D-13, -1.9D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.803008 1 Li s 33 0.803008 2 Li s + 14 -0.778262 1 Li s 37 -0.778262 2 Li s + 17 -0.395619 1 Li pz 40 0.395619 2 Li pz + 13 -0.329880 1 Li pz 36 0.329880 2 Li pz + 9 -0.112550 1 Li pz 32 0.112550 2 Li pz + + Vector 9 Occ=0.000000D+00 E= 3.473398D-03 Symmetry=eg + MO Center= 1.9D-13, 4.5D-13, -5.6D-14, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.389200 1 Li py 39 -1.389200 2 Li py + 15 0.586009 1 Li px 38 -0.586009 2 Li px + 12 0.433070 1 Li py 35 -0.433070 2 Li py + 11 0.182683 1 Li px 34 -0.182683 2 Li px + 8 0.119177 1 Li py 31 -0.119177 2 Li py + + Vector 10 Occ=0.000000D+00 E= 3.473398D-03 Symmetry=eg + MO Center= 2.3D-13, -9.7D-14, 1.0D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.389200 1 Li px 38 -1.389200 2 Li px + 16 -0.586009 1 Li py 39 0.586009 2 Li py + 11 0.433070 1 Li px 34 -0.433070 2 Li px + 12 -0.182683 1 Li py 35 0.182683 2 Li py + 7 0.119177 1 Li px 30 -0.119177 2 Li px + + Vector 11 Occ=0.000000D+00 E= 5.364877D-03 Symmetry=a2u + MO Center= -4.0D-13, -3.4D-13, 1.7D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.675749 1 Li s 37 -10.675749 2 Li s + 17 3.107170 1 Li pz 40 3.107170 2 Li pz + 10 0.695757 1 Li s 33 -0.695757 2 Li s + 6 0.165629 1 Li s 29 -0.165629 2 Li s + 13 0.108123 1 Li pz 36 0.108123 2 Li pz + + Vector 12 Occ=0.000000D+00 E= 9.084925D-03 Symmetry=eu + MO Center= 4.0D-14, -3.9D-15, -5.5D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.612530 1 Li px 38 0.612530 2 Li px + 11 -0.281812 1 Li px 34 -0.281812 2 Li px + 7 -0.151059 1 Li px 30 -0.151059 2 Li px + 3 -0.077111 1 Li px 26 -0.077111 2 Li px + 16 -0.057886 1 Li py 39 -0.057886 2 Li py + + Vector 13 Occ=0.000000D+00 E= 9.084925D-03 Symmetry=eu + MO Center= 1.2D-14, 1.2D-13, -2.2D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.612530 1 Li py 39 0.612530 2 Li py + 12 -0.281812 1 Li py 35 -0.281812 2 Li py + 8 -0.151059 1 Li py 31 -0.151059 2 Li py + 4 -0.077111 1 Li py 27 -0.077111 2 Li py + 15 0.057886 1 Li px 38 0.057886 2 Li px + + Vector 14 Occ=0.000000D+00 E= 1.364102D-02 Symmetry=a1g + MO Center= -3.5D-16, 5.6D-16, 3.0D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.735302 1 Li pz 40 -1.735302 2 Li pz + 14 -0.311846 1 Li s 37 -0.311846 2 Li s + 9 -0.163761 1 Li pz 32 0.163761 2 Li pz + 13 -0.142914 1 Li pz 36 0.142914 2 Li pz + 10 -0.091380 1 Li s 33 -0.091380 2 Li s + + Vector 15 Occ=0.000000D+00 E= 2.543585D-02 Symmetry=a2u + MO Center= -3.2D-13, 9.8D-14, -2.8D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 63.610201 1 Li s 37 -63.610201 2 Li s + 17 14.521720 1 Li pz 40 14.521720 2 Li pz + 13 0.840834 1 Li pz 36 0.840834 2 Li pz + 10 0.374061 1 Li s 33 -0.374061 2 Li s + 6 -0.061394 1 Li s 29 0.061394 2 Li s + + Vector 16 Occ=0.000000D+00 E= 3.060352D-02 Symmetry=eg + MO Center= 3.9D-13, -1.3D-13, -3.9D-15, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.076975 1 Li px 38 -2.076975 2 Li px + 11 -1.031035 1 Li px 34 1.031035 2 Li px + 16 -0.693667 1 Li py 39 0.693667 2 Li py + 12 0.344345 1 Li py 35 -0.344345 2 Li py + 7 -0.182531 1 Li px 30 0.182531 2 Li px + + Vector 17 Occ=0.000000D+00 E= 3.060352D-02 Symmetry=eg + MO Center= 4.8D-15, 1.4D-14, -3.0D-15, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.076975 1 Li py 39 -2.076975 2 Li py + 12 -1.031035 1 Li py 35 1.031035 2 Li py + 15 0.693667 1 Li px 38 -0.693667 2 Li px + 11 -0.344345 1 Li px 34 0.344345 2 Li px + 8 -0.182531 1 Li py 31 0.182531 2 Li py + + Vector 18 Occ=0.000000D+00 E= 5.523686D-02 Symmetry=a2u + MO Center= -7.2D-14, 2.0D-14, -2.7D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.008107 1 Li s 33 -9.008107 2 Li s + 14 -7.873662 1 Li s 37 7.873662 2 Li s + 13 4.832721 1 Li pz 36 4.832721 2 Li pz + 17 -2.356751 1 Li pz 40 -2.356751 2 Li pz + 9 -0.220275 1 Li pz 32 -0.220275 2 Li pz + + Vector 19 Occ=0.000000D+00 E= 7.560561D-02 Symmetry=a1g + MO Center= -1.1D-15, 1.2D-15, -2.6D-13, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.566920 1 Li pz 36 -1.566920 2 Li pz + 17 -1.240527 1 Li pz 40 1.240527 2 Li pz + 9 -0.641600 1 Li pz 32 0.641600 2 Li pz + 6 -0.474316 1 Li s 29 -0.474316 2 Li s + 10 0.246481 1 Li s 33 0.246481 2 Li s + + Vector 20 Occ=0.000000D+00 E= 8.506545D-02 Symmetry=eu + MO Center= 5.7D-22, -6.0D-22, 1.2D-15, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.834244 1 Li py 35 -0.834244 2 Li py + 11 0.787049 1 Li px 34 0.787049 2 Li px + 8 0.629312 1 Li py 31 0.629312 2 Li py + 7 -0.593710 1 Li px 30 -0.593710 2 Li px + 16 0.328638 1 Li py 39 0.328638 2 Li py + + Vector 21 Occ=0.000000D+00 E= 8.506545D-02 Symmetry=eu + MO Center= 9.9D-17, 7.2D-17, 8.7D-15, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.834244 1 Li px 34 0.834244 2 Li px + 12 0.787049 1 Li py 35 0.787049 2 Li py + 7 -0.629312 1 Li px 30 -0.629312 2 Li px + 8 -0.593710 1 Li py 31 -0.593710 2 Li py + 15 -0.328638 1 Li px 38 -0.328638 2 Li px + + Vector 22 Occ=0.000000D+00 E= 8.838399D-02 Symmetry=a1g + MO Center= -7.7D-16, 3.0D-16, 1.9D-13, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.139055 1 Li s 33 2.139055 2 Li s + 6 -1.877442 1 Li s 29 -1.877442 2 Li s + 14 -0.697131 1 Li s 37 -0.697131 2 Li s + 9 0.370909 1 Li pz 32 -0.370909 2 Li pz + 13 -0.313926 1 Li pz 36 0.313926 2 Li pz + + Vector 23 Occ=0.000000D+00 E= 1.084931D-01 Symmetry=eg + MO Center= -3.4D-16, -3.9D-17, -7.1D-15, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.020560 1 Li px 34 -2.020560 2 Li px + 15 -1.307282 1 Li px 38 1.307282 2 Li px + 7 -1.158077 1 Li px 30 1.158077 2 Li px + 3 -0.150320 1 Li px 26 0.150320 2 Li px + 12 0.087274 1 Li py 35 -0.087274 2 Li py + + Vector 24 Occ=0.000000D+00 E= 1.084931D-01 Symmetry=eg + MO Center= 1.3D-16, -9.3D-16, -6.8D-16, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.020560 1 Li py 35 -2.020560 2 Li py + 16 -1.307282 1 Li py 39 1.307282 2 Li py + 8 -1.158077 1 Li py 31 1.158077 2 Li py + 4 -0.150320 1 Li py 27 0.150320 2 Li py + 11 -0.087274 1 Li px 34 0.087274 2 Li px + + Vector 25 Occ=0.000000D+00 E= 1.109838D-01 Symmetry=a2u + MO Center= 1.5D-15, -6.1D-16, -3.1D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.524926 1 Li s 37 -31.524926 2 Li s + 10 -7.978445 1 Li s 33 7.978445 2 Li s + 17 6.915664 1 Li pz 40 6.915664 2 Li pz + 13 -1.730454 1 Li pz 36 -1.730454 2 Li pz + 6 1.358750 1 Li s 29 -1.358750 2 Li s + + Vector 26 Occ=0.000000D+00 E= 1.876637D-01 Symmetry=a2u + MO Center= -1.2D-16, -1.2D-16, 1.3D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.625220 1 Li s 14 -7.651588 1 Li s + 33 -7.625220 2 Li s 37 7.651588 2 Li s + 13 3.600168 1 Li pz 36 3.600168 2 Li pz + 6 -2.627378 1 Li s 29 2.627378 2 Li s + 17 -1.934272 1 Li pz 40 -1.934272 2 Li pz + + Vector 27 Occ=0.000000D+00 E= 3.805064D-01 Symmetry=a1g + MO Center= -3.0D-17, 1.5D-17, -4.2D-15, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.972124 1 Li pz 32 -0.972124 2 Li pz + 13 -0.906282 1 Li pz 36 0.906282 2 Li pz + 5 -0.682656 1 Li pz 28 0.682656 2 Li pz + 17 0.434630 1 Li pz 40 -0.434630 2 Li pz + 23 -0.394377 1 Li dzz 46 -0.394377 2 Li dzz + + Vector 28 Occ=0.000000D+00 E= 3.873287D-01 Symmetry=eu + MO Center= -2.1D-18, -1.4D-18, 6.1D-16, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.891164 1 Li dxz 43 -0.891164 2 Li dxz + 22 -0.637595 1 Li dyz 45 0.637595 2 Li dyz + 7 -0.160606 1 Li px 30 -0.160606 2 Li px + 8 0.114908 1 Li py 31 0.114908 2 Li py + 11 0.111010 1 Li px 34 0.111010 2 Li px + + Vector 29 Occ=0.000000D+00 E= 3.873287D-01 Symmetry=eu + MO Center= 1.4D-17, 1.1D-17, 1.8D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.891164 1 Li dyz 45 -0.891164 2 Li dyz + 20 0.637595 1 Li dxz 43 -0.637595 2 Li dxz + 8 -0.160606 1 Li py 31 -0.160606 2 Li py + 7 -0.114908 1 Li px 30 -0.114908 2 Li px + 12 0.111010 1 Li py 35 0.111010 2 Li py + + Vector 30 Occ=0.000000D+00 E= 4.129904D-01 Symmetry=a2u + MO Center= 1.2D-16, 5.2D-17, 6.3D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.448183 1 Li s 37 -7.448183 2 Li s + 9 -2.069051 1 Li pz 32 -2.069051 2 Li pz + 17 1.502932 1 Li pz 40 1.502932 2 Li pz + 13 1.092180 1 Li pz 36 1.092180 2 Li pz + 5 0.825098 1 Li pz 28 0.825098 2 Li pz + + Vector 31 Occ=0.000000D+00 E= 4.203548D-01 Symmetry=b1g + MO Center= 2.0D-17, 5.3D-18, -1.6D-16, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.593346 1 Li dxx 21 -0.593346 1 Li dyy + 41 0.593346 2 Li dxx 44 -0.593346 2 Li dyy + + Vector 32 Occ=0.000000D+00 E= 4.203548D-01 Symmetry=b2g + MO Center= -2.8D-16, -3.0D-16, 1.7D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.186692 1 Li dxy 42 1.186692 2 Li dxy + + Vector 33 Occ=0.000000D+00 E= 4.351690D-01 Symmetry=eu + MO Center= 1.5D-16, 2.3D-16, 5.4D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.850653 1 Li px 30 0.850653 2 Li px + 3 -0.766698 1 Li px 26 -0.766698 2 Li px + 8 0.535352 1 Li py 31 0.535352 2 Li py + 11 -0.511061 1 Li px 34 -0.511061 2 Li px + 4 -0.482516 1 Li py 27 -0.482516 2 Li py + + Vector 34 Occ=0.000000D+00 E= 4.351690D-01 Symmetry=eu + MO Center= 5.4D-18, -3.4D-18, 8.4D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.850653 1 Li py 31 0.850653 2 Li py + 4 -0.766698 1 Li py 27 -0.766698 2 Li py + 7 -0.535352 1 Li px 30 -0.535352 2 Li px + 12 -0.511061 1 Li py 35 -0.511061 2 Li py + 3 0.482516 1 Li px 26 0.482516 2 Li px + + Vector 35 Occ=0.000000D+00 E= 4.372389D-01 Symmetry=eg + MO Center= -1.5D-17, -1.8D-17, -2.6D-14, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.005463 1 Li py 31 -1.005463 2 Li py + 7 0.840945 1 Li px 12 -0.843619 1 Li py + 30 -0.840945 2 Li px 35 0.843619 2 Li py + 11 -0.705583 1 Li px 34 0.705583 2 Li px + 4 -0.691393 1 Li py 27 0.691393 2 Li py + + Vector 36 Occ=0.000000D+00 E= 4.372389D-01 Symmetry=eg + MO Center= 4.9D-16, -4.1D-16, -1.1D-13, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.005463 1 Li px 30 -1.005463 2 Li px + 8 -0.840945 1 Li py 11 -0.843619 1 Li px + 31 0.840945 2 Li py 34 0.843619 2 Li px + 12 0.705583 1 Li py 35 -0.705583 2 Li py + 3 -0.691393 1 Li px 26 0.691393 2 Li px + + Vector 37 Occ=0.000000D+00 E= 4.866423D-01 Symmetry=b2u + MO Center= 1.1D-16, -1.6D-18, 1.1D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.633355 1 Li dxx 21 -0.633355 1 Li dyy + 41 -0.633355 2 Li dxx 44 0.633355 2 Li dyy + + Vector 38 Occ=0.000000D+00 E= 4.866423D-01 Symmetry=b1u + MO Center= -1.3D-16, 3.6D-17, -1.9D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.266710 1 Li dxy 42 -1.266710 2 Li dxy + + Vector 39 Occ=0.000000D+00 E= 5.671835D-01 Symmetry=a1g + MO Center= 1.2D-17, 3.3D-18, 7.1D-15, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.285569 1 Li s 29 1.285569 2 Li s + 10 -0.804216 1 Li s 33 -0.804216 2 Li s + 23 -0.797031 1 Li dzz 46 -0.797031 2 Li dzz + 9 -0.682590 1 Li pz 32 0.682590 2 Li pz + 5 0.662445 1 Li pz 28 -0.662445 2 Li pz + + Vector 40 Occ=0.000000D+00 E= 6.244763D-01 Symmetry=eg + MO Center= 4.0D-19, -1.6D-19, -4.4D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.428649 1 Li dyz 45 1.428649 2 Li dyz + 20 -0.572561 1 Li dxz 43 -0.572561 2 Li dxz + 8 0.482599 1 Li py 31 -0.482599 2 Li py + 12 -0.213483 1 Li py 35 0.213483 2 Li py + 7 -0.193412 1 Li px 30 0.193412 2 Li px + + Vector 41 Occ=0.000000D+00 E= 6.244763D-01 Symmetry=eg + MO Center= 3.0D-20, 7.5D-20, -7.7D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.428649 1 Li dxz 43 1.428649 2 Li dxz + 22 0.572561 1 Li dyz 45 0.572561 2 Li dyz + 7 0.482599 1 Li px 30 -0.482599 2 Li px + 11 -0.213483 1 Li px 34 0.213483 2 Li px + 8 0.193412 1 Li py 31 -0.193412 2 Li py + + Vector 42 Occ=0.000000D+00 E= 7.716106D-01 Symmetry=a2u + MO Center= 1.5D-19, -4.0D-18, -4.4D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.735701 1 Li s 37 -7.735701 2 Li s + 10 -2.182767 1 Li s 33 2.182767 2 Li s + 23 -1.691258 1 Li dzz 46 1.691258 2 Li dzz + 17 1.666476 1 Li pz 40 1.666476 2 Li pz + 9 -1.271114 1 Li pz 32 -1.271114 2 Li pz + + Vector 43 Occ=0.000000D+00 E= 8.266745D-01 Symmetry=a1g + MO Center= -9.0D-18, 1.1D-17, 9.4D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.034271 1 Li s 29 5.034271 2 Li s + 10 -2.083490 1 Li s 33 -2.083490 2 Li s + 18 -1.682334 1 Li dxx 21 -1.682334 1 Li dyy + 41 -1.682334 2 Li dxx 44 -1.682334 2 Li dyy + 23 -1.325907 1 Li dzz 46 -1.325907 2 Li dzz + + Vector 44 Occ=0.000000D+00 E= 1.013039D+00 Symmetry=a2u + MO Center= 6.7D-20, 3.0D-19, 1.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.529332 1 Li s 37 -15.529332 2 Li s + 10 -9.354270 1 Li s 33 9.354270 2 Li s + 6 8.207087 1 Li s 29 -8.207087 2 Li s + 17 3.501281 1 Li pz 40 3.501281 2 Li pz + 13 -3.023471 1 Li pz 36 -3.023471 2 Li pz + + Vector 45 Occ=0.000000D+00 E= 3.577569D+00 Symmetry=a1g + MO Center= -3.4D-19, -3.9D-19, -2.0D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.621875 1 Li s 29 -1.621875 2 Li s + 2 1.528571 1 Li s 25 1.528571 2 Li s + 1 -1.221927 1 Li s 24 -1.221927 2 Li s + 10 0.831122 1 Li s 33 0.831122 2 Li s + 18 0.388087 1 Li dxx 21 0.388087 1 Li dyy + + Vector 46 Occ=0.000000D+00 E= 3.919805D+00 Symmetry=a2u + MO Center= 1.6D-18, -2.2D-18, 4.7D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.595215 1 Li s 37 -9.595215 2 Li s + 10 -5.748923 1 Li s 33 5.748923 2 Li s + 6 4.136363 1 Li s 29 -4.136363 2 Li s + 17 2.187155 1 Li pz 40 2.187155 2 Li pz + 13 -1.994476 1 Li pz 36 -1.994476 2 Li pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 95.799962162888 0.000000000000 0.000000000000 + 0.000000000000 95.799962162888 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -3.000000 -3.000000 6.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -12.455124 -6.227562 -6.227562 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.455124 -6.227562 -6.227562 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.742060 -22.352778 -22.352778 40.963496 + + + Parallel integral file used 3 records with 0 large values + + Line search: + step= 1.00 grad=-4.2D-06 hess= 1.4D-07 energy= -14.855972 mode=accept + new step= 1.00 predicted energy= -14.855972 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + 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 li 3.0000 0.00000000 0.00000000 -1.38268753 + 2 li 3.0000 0.00000000 0.00000000 1.38268753 + + Atomic Mass + ----------- + + li 7.016000 + + + Effective nuclear repulsion energy (a.u.) 1.7222239840 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 11 + a1u 0 + a2g 0 + a2u 11 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 10 + eu 10 + + + The DFT is already converged + + Total DFT energy = -14.855972121799 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 24.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.000000 0.000000 -2.612901 0.000000 0.000000 0.000850 + 2 li 0.000000 0.000000 2.612901 0.000000 0.000000 -0.000850 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -14.85597212 -4.0D-06 0.00085 0.00085 0.00132 0.00228 1.0 + + + + + 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 2.76538 -0.00085 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 11 + a1u 0 + a2g 0 + a2u 11 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 10 + eu 10 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 24.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 a1g 9 eg 10 eg + 11 a2u 12 eu 13 eu + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + + Integral file = ./li2freq.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 185272 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.512D+04 #integrals = 1.160D+05 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./li2freq.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 16 Max. recs in file = 988041 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.65 12645644 + Stack Space remaining (MW): 13.11 13106828 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -14.8559929309 -1.66D+01 6.76D-04 3.60D-05 1.1 + d= 0,ls=0.0,diis 2 -14.8559971054 -4.17D-06 1.61D-04 3.00D-06 1.1 + d= 0,ls=0.0,diis 3 -14.8559980334 -9.28D-07 7.73D-05 1.74D-06 1.1 + d= 0,ls=0.0,diis 4 -14.8559995329 -1.50D-06 2.85D-06 4.41D-09 1.2 + d= 0,ls=0.0,diis 5 -14.8559995342 -1.30D-09 1.58D-07 9.21D-12 1.2 + d= 0,ls=0.0,diis 6 -14.8559995342 -5.43D-12 2.72D-08 1.21D-13 1.2 + + + Total DFT energy = -14.855999534198 + One electron energy = -22.946299876614 + Coulomb energy = 9.920805416162 + Exchange-Corr. energy = -3.532262968725 + Nuclear repulsion energy = 1.701757894980 + + Numeric. integr. density = 6.000000012583 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 2.0 2.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 1.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.848191D+00 Symmetry=a1g + MO Center= -2.4D-30, -9.0D-29, 1.7D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.436627 1 Li s 24 0.436627 2 Li s + 2 0.296602 1 Li s 25 0.296602 2 Li s + 6 0.036681 1 Li s 29 0.036681 2 Li s + + Vector 2 Occ=2.000000D+00 E=-1.848020D+00 Symmetry=a2u + MO Center= 2.6D-18, 4.8D-19, -1.7D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.437639 1 Li s 24 -0.437639 2 Li s + 2 0.292431 1 Li s 25 -0.292431 2 Li s + 14 0.206101 1 Li s 37 -0.206101 2 Li s + 10 -0.124647 1 Li s 33 0.124647 2 Li s + 6 0.082174 1 Li s 29 -0.082174 2 Li s + + Vector 3 Occ=2.000000D+00 E=-9.841395D-02 Symmetry=a1g + MO Center= -8.6D-32, 3.2D-32, -7.2D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.328150 1 Li s 29 0.328150 2 Li s + 10 0.210445 1 Li s 33 0.210445 2 Li s + 2 -0.103882 1 Li s 25 -0.103882 2 Li s + 1 -0.086705 1 Li s 24 -0.086705 2 Li s + 9 0.054794 1 Li pz 32 -0.054794 2 Li pz + + Vector 4 Occ=0.000000D+00 E=-5.281827D-02 Symmetry=a2u + MO Center= -6.2D-15, 6.9D-15, -3.9D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.036443 1 Li s 37 -1.036443 2 Li s + 6 0.301002 1 Li s 29 -0.301002 2 Li s + 13 -0.211067 1 Li pz 36 -0.211067 2 Li pz + 17 0.189750 1 Li pz 40 0.189750 2 Li pz + 10 0.171179 1 Li s 33 -0.171179 2 Li s + + Vector 5 Occ=0.000000D+00 E=-3.131995D-02 Symmetry=eu + MO Center= -9.0D-17, 2.2D-15, 6.6D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.241598 1 Li py 31 0.241598 2 Li py + 12 0.225868 1 Li py 35 0.225868 2 Li py + 4 0.116304 1 Li py 16 0.116764 1 Li py + 27 0.116304 2 Li py 39 0.116764 2 Li py + + Vector 6 Occ=0.000000D+00 E=-3.131995D-02 Symmetry=eu + MO Center= 5.7D-15, 2.1D-16, 6.6D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.241598 1 Li px 30 0.241598 2 Li px + 11 0.225868 1 Li px 34 0.225868 2 Li px + 3 0.116304 1 Li px 15 0.116764 1 Li px + 26 0.116304 2 Li px 38 0.116764 2 Li px + + Vector 7 Occ=0.000000D+00 E=-2.317964D-02 Symmetry=a1g + MO Center= -7.1D-17, -3.9D-15, -1.4D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.304663 1 Li pz 36 -0.304663 2 Li pz + 14 -0.268952 1 Li s 37 -0.268952 2 Li s + 9 0.249128 1 Li pz 32 -0.249128 2 Li pz + 17 0.181764 1 Li pz 40 -0.181764 2 Li pz + 5 0.141855 1 Li pz 28 -0.141855 2 Li pz + + Vector 8 Occ=0.000000D+00 E= 2.543620D-03 Symmetry=a1g + MO Center= -5.8D-15, 8.6D-16, 2.6D-15, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.800493 1 Li s 33 0.800493 2 Li s + 14 -0.781619 1 Li s 37 -0.781619 2 Li s + 17 -0.381504 1 Li pz 40 0.381504 2 Li pz + 13 -0.322157 1 Li pz 36 0.322157 2 Li pz + 9 -0.112114 1 Li pz 32 0.112114 2 Li pz + + Vector 9 Occ=0.000000D+00 E= 3.219499D-03 Symmetry=eg + MO Center= 7.2D-15, -1.3D-15, -4.2D-15, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.454425 1 Li px 38 -1.454425 2 Li px + 11 0.461624 1 Li px 34 -0.461624 2 Li px + 16 -0.260471 1 Li py 39 0.260471 2 Li py + 7 0.129649 1 Li px 30 -0.129649 2 Li px + 12 -0.082671 1 Li py 35 0.082671 2 Li py + + Vector 10 Occ=0.000000D+00 E= 3.219499D-03 Symmetry=eg + MO Center= 1.1D-15, 6.1D-15, -3.5D-14, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.454425 1 Li py 39 -1.454425 2 Li py + 12 0.461624 1 Li py 35 -0.461624 2 Li py + 15 0.260471 1 Li px 38 -0.260471 2 Li px + 8 0.129649 1 Li py 31 -0.129649 2 Li py + 11 0.082671 1 Li px 34 -0.082671 2 Li px + + Vector 11 Occ=0.000000D+00 E= 5.234992D-03 Symmetry=a2u + MO Center= 5.0D-15, -1.1D-14, 1.3D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.153321 1 Li s 37 -10.153321 2 Li s + 17 3.017216 1 Li pz 40 3.017216 2 Li pz + 10 0.693484 1 Li s 33 -0.693484 2 Li s + 6 0.165533 1 Li s 29 -0.165533 2 Li s + 13 0.110106 1 Li pz 36 0.110106 2 Li pz + + Vector 12 Occ=0.000000D+00 E= 9.106087D-03 Symmetry=eu + MO Center= 6.6D-15, 6.5D-16, -6.1D-15, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.613546 1 Li px 38 0.613546 2 Li px + 11 -0.285736 1 Li px 34 -0.285736 2 Li px + 7 -0.150780 1 Li px 30 -0.150780 2 Li px + 3 -0.077146 1 Li px 26 -0.077146 2 Li px + 16 0.059878 1 Li py 39 0.059878 2 Li py + + Vector 13 Occ=0.000000D+00 E= 9.106087D-03 Symmetry=eu + MO Center= -4.0D-17, 4.1D-16, 3.2D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.613546 1 Li py 39 0.613546 2 Li py + 12 -0.285736 1 Li py 35 -0.285736 2 Li py + 8 -0.150780 1 Li py 31 -0.150780 2 Li py + 4 -0.077146 1 Li py 27 -0.077146 2 Li py + 15 -0.059878 1 Li px 38 -0.059878 2 Li px + + Vector 14 Occ=0.000000D+00 E= 1.356154D-02 Symmetry=a1g + MO Center= -6.1D-15, -5.4D-16, -1.3D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.719928 1 Li pz 40 -1.719928 2 Li pz + 14 -0.307192 1 Li s 37 -0.307192 2 Li s + 9 -0.163138 1 Li pz 32 0.163138 2 Li pz + 13 -0.141770 1 Li pz 36 0.141770 2 Li pz + 10 -0.098044 1 Li s 33 -0.098044 2 Li s + + Vector 15 Occ=0.000000D+00 E= 2.534223D-02 Symmetry=a2u + MO Center= -7.8D-17, -4.3D-16, -2.8D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 61.378063 1 Li s 37 -61.378063 2 Li s + 17 14.184941 1 Li pz 40 14.184941 2 Li pz + 13 0.828607 1 Li pz 36 0.828607 2 Li pz + 10 0.333085 1 Li s 33 -0.333085 2 Li s + 6 -0.057868 1 Li s 29 0.057868 2 Li s + + Vector 16 Occ=0.000000D+00 E= 3.023654D-02 Symmetry=eg + MO Center= -8.1D-18, -1.2D-17, 1.5D-16, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.165708 1 Li py 39 -2.165708 2 Li py + 12 -1.062847 1 Li py 35 1.062847 2 Li py + 8 -0.193312 1 Li py 31 0.193312 2 Li py + 15 0.163542 1 Li px 38 -0.163542 2 Li px + 4 -0.106957 1 Li py 27 0.106957 2 Li py + + Vector 17 Occ=0.000000D+00 E= 3.023654D-02 Symmetry=eg + MO Center= -1.1D-14, 8.2D-16, 5.4D-15, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.165708 1 Li px 38 -2.165708 2 Li px + 11 -1.062847 1 Li px 34 1.062847 2 Li px + 7 -0.193312 1 Li px 30 0.193312 2 Li px + 16 -0.163542 1 Li py 39 0.163542 2 Li py + 3 -0.106957 1 Li px 26 0.106957 2 Li px + + Vector 18 Occ=0.000000D+00 E= 5.498350D-02 Symmetry=a2u + MO Center= 3.1D-15, -1.7D-15, 3.4D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.650189 1 Li s 33 -8.650189 2 Li s + 14 -7.814878 1 Li s 37 7.814878 2 Li s + 13 4.723978 1 Li pz 36 4.723978 2 Li pz + 17 -2.365415 1 Li pz 40 -2.365415 2 Li pz + 9 -0.211130 1 Li pz 32 -0.211130 2 Li pz + + Vector 19 Occ=0.000000D+00 E= 7.571604D-02 Symmetry=a1g + MO Center= -6.3D-16, 5.5D-16, 3.6D-14, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.561660 1 Li pz 36 -1.561660 2 Li pz + 17 -1.226379 1 Li pz 40 1.226379 2 Li pz + 9 -0.649652 1 Li pz 32 0.649652 2 Li pz + 6 -0.459197 1 Li s 29 -0.459197 2 Li s + 10 0.229707 1 Li s 33 0.229707 2 Li s + + Vector 20 Occ=0.000000D+00 E= 8.536377D-02 Symmetry=eu + MO Center= 2.3D-16, -3.0D-16, 3.7D-15, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.143428 1 Li py 35 1.143428 2 Li py + 8 -0.865574 1 Li py 31 -0.865574 2 Li py + 16 -0.449026 1 Li py 39 -0.449026 2 Li py + 11 0.116098 1 Li px 34 0.116098 2 Li px + 4 -0.113073 1 Li py 27 -0.113073 2 Li py + + Vector 21 Occ=0.000000D+00 E= 8.536377D-02 Symmetry=eu + MO Center= -2.6D-17, 3.9D-17, 2.2D-15, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.143428 1 Li px 34 1.143428 2 Li px + 7 -0.865574 1 Li px 30 -0.865574 2 Li px + 15 -0.449026 1 Li px 38 -0.449026 2 Li px + 12 -0.116098 1 Li py 35 -0.116098 2 Li py + 3 -0.113073 1 Li px 26 -0.113073 2 Li px + + Vector 22 Occ=0.000000D+00 E= 8.824692D-02 Symmetry=a1g + MO Center= 4.7D-16, -4.1D-16, -4.0D-15, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.143937 1 Li s 33 2.143937 2 Li s + 6 -1.883284 1 Li s 29 -1.883284 2 Li s + 14 -0.697582 1 Li s 37 -0.697582 2 Li s + 9 0.357317 1 Li pz 32 -0.357317 2 Li pz + 13 -0.298146 1 Li pz 36 0.298146 2 Li pz + + Vector 23 Occ=0.000000D+00 E= 1.079716D-01 Symmetry=eg + MO Center= 1.2D-15, -6.9D-16, -5.2D-15, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.801453 1 Li px 34 -1.801453 2 Li px + 15 -1.165868 1 Li px 38 1.165868 2 Li px + 7 -1.030652 1 Li px 30 1.030652 2 Li px + 12 -0.892107 1 Li py 35 0.892107 2 Li py + 16 0.577356 1 Li py 39 -0.577356 2 Li py + + Vector 24 Occ=0.000000D+00 E= 1.079716D-01 Symmetry=eg + MO Center= 5.8D-17, 1.2D-16, -4.0D-15, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.801453 1 Li py 35 -1.801453 2 Li py + 16 -1.165868 1 Li py 39 1.165868 2 Li py + 8 -1.030652 1 Li py 31 1.030652 2 Li py + 11 0.892107 1 Li px 34 -0.892107 2 Li px + 15 -0.577356 1 Li px 38 0.577356 2 Li px + + Vector 25 Occ=0.000000D+00 E= 1.107341D-01 Symmetry=a2u + MO Center= -5.3D-16, 1.1D-15, 2.7D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.387369 1 Li s 37 -30.387369 2 Li s + 10 -7.718180 1 Li s 33 7.718180 2 Li s + 17 6.737894 1 Li pz 40 6.737894 2 Li pz + 13 -1.650023 1 Li pz 36 -1.650023 2 Li pz + 6 1.378559 1 Li s 29 -1.378559 2 Li s + + Vector 26 Occ=0.000000D+00 E= 1.852716D-01 Symmetry=a2u + MO Center= -1.4D-17, -1.1D-16, -1.5D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -7.724453 1 Li s 37 7.724453 2 Li s + 10 7.450576 1 Li s 33 -7.450576 2 Li s + 13 3.547489 1 Li pz 36 3.547489 2 Li pz + 6 -2.556153 1 Li s 29 2.556153 2 Li s + 17 -1.970432 1 Li pz 40 -1.970432 2 Li pz + + Vector 27 Occ=0.000000D+00 E= 3.820919D-01 Symmetry=a1g + MO Center= 6.5D-18, -7.8D-18, -2.7D-15, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.962473 1 Li pz 32 -0.962473 2 Li pz + 13 -0.896948 1 Li pz 36 0.896948 2 Li pz + 5 -0.677676 1 Li pz 28 0.677676 2 Li pz + 17 0.429984 1 Li pz 40 -0.429984 2 Li pz + 23 -0.408450 1 Li dzz 46 -0.408450 2 Li dzz + + Vector 28 Occ=0.000000D+00 E= 3.864837D-01 Symmetry=eu + MO Center= -1.5D-17, 4.5D-19, 1.9D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.097129 1 Li dyz 45 -1.097129 2 Li dyz + 8 -0.157624 1 Li py 31 -0.157624 2 Li py + 12 0.110862 1 Li py 35 0.110862 2 Li py + 4 -0.047663 1 Li py 27 -0.047663 2 Li py + 16 -0.025275 1 Li py 39 -0.025275 2 Li py + + Vector 29 Occ=0.000000D+00 E= 3.864837D-01 Symmetry=eu + MO Center= 7.1D-18, -7.7D-19, 2.2D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.097129 1 Li dxz 43 -1.097129 2 Li dxz + 7 -0.157624 1 Li px 30 -0.157624 2 Li px + 11 0.110862 1 Li px 34 0.110862 2 Li px + 3 -0.047663 1 Li px 26 -0.047663 2 Li px + 15 -0.025275 1 Li px 38 -0.025275 2 Li px + + Vector 30 Occ=0.000000D+00 E= 4.124314D-01 Symmetry=a2u + MO Center= -4.4D-17, -1.3D-16, -1.0D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.014866 1 Li s 37 -7.014866 2 Li s + 9 -2.041853 1 Li pz 32 -2.041853 2 Li pz + 17 1.422440 1 Li pz 40 1.422440 2 Li pz + 13 1.117645 1 Li pz 36 1.117645 2 Li pz + 5 0.834789 1 Li pz 28 0.834789 2 Li pz + + Vector 31 Occ=0.000000D+00 E= 4.216350D-01 Symmetry=b1g + MO Center= -1.4D-16, 1.4D-16, 1.7D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.594510 1 Li dxx 21 -0.594510 1 Li dyy + 41 0.594510 2 Li dxx 44 -0.594510 2 Li dyy + + Vector 32 Occ=0.000000D+00 E= 4.216350D-01 Symmetry=b2g + MO Center= -5.3D-16, -4.1D-16, -8.0D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.189020 1 Li dxy 42 1.189020 2 Li dxy + + Vector 33 Occ=0.000000D+00 E= 4.350628D-01 Symmetry=eu + MO Center= 1.3D-16, 1.2D-16, 1.5D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.747703 1 Li py 31 -0.747703 2 Li py + 7 0.682780 1 Li px 30 0.682780 2 Li px + 4 0.667947 1 Li py 27 0.667947 2 Li py + 3 -0.609950 1 Li px 26 -0.609950 2 Li px + 12 0.449463 1 Li py 35 0.449463 2 Li py + + Vector 34 Occ=0.000000D+00 E= 4.350628D-01 Symmetry=eu + MO Center= 3.3D-16, 4.0D-16, 1.2D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.747703 1 Li px 30 0.747703 2 Li px + 8 0.682780 1 Li py 31 0.682780 2 Li py + 3 -0.667947 1 Li px 26 -0.667947 2 Li px + 4 -0.609950 1 Li py 27 -0.609950 2 Li py + 11 -0.449463 1 Li px 34 -0.449463 2 Li px + + Vector 35 Occ=0.000000D+00 E= 4.368368D-01 Symmetry=eg + MO Center= 2.5D-16, 1.9D-16, -1.1D-13, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.046315 1 Li px 30 -1.046315 2 Li px + 11 -0.877356 1 Li px 34 0.877356 2 Li px + 8 0.775984 1 Li py 31 -0.775984 2 Li py + 3 -0.723246 1 Li px 26 0.723246 2 Li px + 12 -0.650678 1 Li py 35 0.650678 2 Li py + + Vector 36 Occ=0.000000D+00 E= 4.368368D-01 Symmetry=eg + MO Center= -4.9D-19, -2.5D-19, -1.6D-13, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.046315 1 Li py 31 -1.046315 2 Li py + 12 -0.877356 1 Li py 35 0.877356 2 Li py + 7 -0.775984 1 Li px 30 0.775984 2 Li px + 4 -0.723246 1 Li py 27 0.723246 2 Li py + 11 0.650678 1 Li px 34 -0.650678 2 Li px + + Vector 37 Occ=0.000000D+00 E= 4.849995D-01 Symmetry=b2u + MO Center= -2.6D-17, -3.3D-18, -1.5D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.631948 1 Li dxx 21 -0.631948 1 Li dyy + 41 -0.631948 2 Li dxx 44 0.631948 2 Li dyy + + Vector 38 Occ=0.000000D+00 E= 4.849995D-01 Symmetry=b1u + MO Center= -4.2D-17, 1.6D-16, 5.9D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.263896 1 Li dxy 42 -1.263896 2 Li dxy + + Vector 39 Occ=0.000000D+00 E= 5.627633D-01 Symmetry=a1g + MO Center= -2.5D-17, 1.5D-17, -3.2D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.241324 1 Li s 29 1.241324 2 Li s + 10 -0.782522 1 Li s 33 -0.782522 2 Li s + 23 -0.776755 1 Li dzz 46 -0.776755 2 Li dzz + 9 -0.684362 1 Li pz 32 0.684362 2 Li pz + 5 0.669341 1 Li pz 28 -0.669341 2 Li pz + + Vector 40 Occ=0.000000D+00 E= 6.195924D-01 Symmetry=eg + MO Center= -1.0D-18, -7.8D-18, -5.7D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.508684 1 Li dxz 43 1.508684 2 Li dxz + 7 0.508541 1 Li px 30 -0.508541 2 Li px + 11 -0.224424 1 Li px 34 0.224424 2 Li px + 22 0.195431 1 Li dyz 45 0.195431 2 Li dyz + 3 -0.103790 1 Li px 26 0.103790 2 Li px + + Vector 41 Occ=0.000000D+00 E= 6.195924D-01 Symmetry=eg + MO Center= 4.5D-20, -6.0D-21, -8.2D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.508684 1 Li dyz 45 1.508684 2 Li dyz + 8 0.508541 1 Li py 31 -0.508541 2 Li py + 12 -0.224424 1 Li py 35 0.224424 2 Li py + 20 -0.195431 1 Li dxz 43 -0.195431 2 Li dxz + 4 -0.103790 1 Li py 27 0.103790 2 Li py + + Vector 42 Occ=0.000000D+00 E= 7.645233D-01 Symmetry=a2u + MO Center= 6.6D-20, 1.2D-18, -1.2D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.637455 1 Li s 37 -7.637455 2 Li s + 10 -2.235053 1 Li s 33 2.235053 2 Li s + 17 1.664793 1 Li pz 23 -1.669201 1 Li dzz + 40 1.664793 2 Li pz 46 1.669201 2 Li dzz + 9 -1.236171 1 Li pz 32 -1.236171 2 Li pz + + Vector 43 Occ=0.000000D+00 E= 8.240284D-01 Symmetry=a1g + MO Center= -1.8D-17, 1.1D-17, 4.9D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.042057 1 Li s 29 5.042057 2 Li s + 10 -2.092883 1 Li s 33 -2.092883 2 Li s + 18 -1.676004 1 Li dxx 21 -1.676004 1 Li dyy + 41 -1.676004 2 Li dxx 44 -1.676004 2 Li dyy + 23 -1.336654 1 Li dzz 46 -1.336654 2 Li dzz + + Vector 44 Occ=0.000000D+00 E= 1.011564D+00 Symmetry=a2u + MO Center= -3.6D-20, -1.9D-19, -5.1D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.077405 1 Li s 37 -15.077405 2 Li s + 10 -9.104998 1 Li s 33 9.104998 2 Li s + 6 8.114819 1 Li s 29 -8.114819 2 Li s + 17 3.438496 1 Li pz 40 3.438496 2 Li pz + 13 -2.953276 1 Li pz 36 -2.953276 2 Li pz + + Vector 45 Occ=0.000000D+00 E= 3.573104D+00 Symmetry=a1g + MO Center= -2.2D-20, 3.7D-20, 9.5D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.617821 1 Li s 29 -1.617821 2 Li s + 2 1.525852 1 Li s 25 1.525852 2 Li s + 1 -1.221381 1 Li s 24 -1.221381 2 Li s + 10 0.832327 1 Li s 33 0.832327 2 Li s + 18 0.382896 1 Li dxx 21 0.382896 1 Li dyy + + Vector 46 Occ=0.000000D+00 E= 3.916873D+00 Symmetry=a2u + MO Center= 5.7D-20, 3.2D-19, 2.5D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.293531 1 Li s 37 -9.293531 2 Li s + 10 -5.564657 1 Li s 33 5.564657 2 Li s + 6 4.064221 1 Li s 29 -4.064221 2 Li s + 17 2.142963 1 Li pz 40 2.142963 2 Li pz + 13 -1.939437 1 Li pz 36 -1.939437 2 Li pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 98.118083191738 0.000000000000 0.000000000000 + 0.000000000000 98.118083191738 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -3.000000 -3.000000 6.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -12.479304 -6.239652 -6.239652 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.479304 -6.239652 -6.239652 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.714649 -22.834680 -22.834680 41.954711 + + + Parallel integral file used 3 records with 0 large values + + Line search: + step= 1.00 grad=-5.3D-05 hess= 2.6D-05 energy= -14.856000 mode=accept + new step= 1.00 predicted energy= -14.856000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + 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 li 3.0000 0.00000000 0.00000000 -1.39931633 + 2 li 3.0000 0.00000000 0.00000000 1.39931633 + + Atomic Mass + ----------- + + li 7.016000 + + + Effective nuclear repulsion energy (a.u.) 1.7017578950 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 11 + a1u 0 + a2g 0 + a2u 11 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 10 + eu 10 + + + The DFT is already converged + + Total DFT energy = -14.855999534198 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 24.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.000000 0.000000 -2.644324 0.000000 0.000000 0.000032 + 2 li 0.000000 0.000000 2.644324 0.000000 0.000000 -0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -14.85599953 -2.7D-05 0.00003 0.00003 0.01814 0.03142 1.4 + + + + + 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 2.79863 -0.00003 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 11 + a1u 0 + a2g 0 + a2u 11 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 10 + eu 10 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 24.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 a1g 9 eg 10 eg + 11 a2u 12 eu 13 eu + + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + + Integral file = ./li2freq.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 185272 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.512D+04 #integrals = 1.160D+05 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./li2freq.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 16 Max. recs in file = 988041 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.65 12645644 + Stack Space remaining (MW): 13.11 13106828 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -14.8559995651 -1.66D+01 2.55D-05 5.23D-08 1.5 + d= 0,ls=0.0,diis 2 -14.8559995712 -6.06D-09 6.22D-06 4.53D-09 1.5 + d= 0,ls=0.0,diis 3 -14.8559995726 -1.44D-09 2.98D-06 2.58D-09 1.5 + d= 0,ls=0.0,diis 4 -14.8559995749 -2.23D-09 1.09D-07 6.50D-12 1.6 + d= 0,ls=0.0,diis 5 -14.8559995749 -1.88D-12 6.06D-09 1.28D-14 1.6 + + + Total DFT energy = -14.855999574861 + One electron energy = -22.944673925776 + Coulomb energy = 9.919918154049 + Exchange-Corr. energy = -3.532212259963 + Nuclear repulsion energy = 1.700968456829 + + Numeric. integr. density = 6.000000012264 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 2.0 2.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 1.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.848215D+00 Symmetry=a1g + MO Center= 0.0D+00, 0.0D+00, 8.0D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.436628 1 Li s 24 0.436628 2 Li s + 2 0.296603 1 Li s 25 0.296603 2 Li s + 6 0.036681 1 Li s 29 0.036681 2 Li s + + Vector 2 Occ=2.000000D+00 E=-1.848045D+00 Symmetry=a2u + MO Center= 0.0D+00, 0.0D+00, -6.4D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.437639 1 Li s 24 -0.437639 2 Li s + 2 0.292431 1 Li s 25 -0.292431 2 Li s + 14 0.205847 1 Li s 37 -0.205847 2 Li s + 10 -0.124489 1 Li s 33 0.124489 2 Li s + 6 0.082116 1 Li s 29 -0.082116 2 Li s + + Vector 3 Occ=2.000000D+00 E=-9.840622D-02 Symmetry=a1g + MO Center= -5.7D-16, 8.0D-16, -2.2D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.328195 1 Li s 29 0.328195 2 Li s + 10 0.210474 1 Li s 33 0.210474 2 Li s + 2 -0.103860 1 Li s 25 -0.103860 2 Li s + 1 -0.086688 1 Li s 24 -0.086688 2 Li s + 9 0.054770 1 Li pz 32 -0.054770 2 Li pz + + Vector 4 Occ=0.000000D+00 E=-5.283612D-02 Symmetry=a2u + MO Center= 3.0D-31, 9.6D-32, 2.4D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.034787 1 Li s 37 -1.034787 2 Li s + 6 0.301081 1 Li s 29 -0.301081 2 Li s + 13 -0.210879 1 Li pz 36 -0.210879 2 Li pz + 17 0.189501 1 Li pz 40 0.189501 2 Li pz + 10 0.171524 1 Li s 33 -0.171524 2 Li s + + Vector 5 Occ=0.000000D+00 E=-3.131267D-02 Symmetry=eu + MO Center= 2.0D-15, 1.6D-15, -1.4D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.178595 1 Li px 30 0.178595 2 Li px + 11 0.167005 1 Li px 34 0.167005 2 Li px + 8 0.162990 1 Li py 31 0.162990 2 Li py + 12 0.152413 1 Li py 35 0.152413 2 Li py + 3 0.085965 1 Li px 15 0.086367 1 Li px + + Vector 6 Occ=0.000000D+00 E=-3.131267D-02 Symmetry=eu + MO Center= 2.6D-16, -2.7D-16, -2.7D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.178595 1 Li py 31 -0.178595 2 Li py + 12 -0.167005 1 Li py 35 -0.167005 2 Li py + 7 0.162990 1 Li px 30 0.162990 2 Li px + 11 0.152413 1 Li px 34 0.152413 2 Li px + 4 -0.085965 1 Li py 16 -0.086367 1 Li py + + Vector 7 Occ=0.000000D+00 E=-2.318849D-02 Symmetry=a1g + MO Center= 8.4D-15, -9.2D-15, -3.8D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.304631 1 Li pz 36 -0.304631 2 Li pz + 14 -0.268798 1 Li s 37 -0.268798 2 Li s + 9 0.249172 1 Li pz 32 -0.249172 2 Li pz + 17 0.181728 1 Li pz 40 -0.181728 2 Li pz + 5 0.141844 1 Li pz 28 -0.141844 2 Li pz + + Vector 8 Occ=0.000000D+00 E= 2.536804D-03 Symmetry=a1g + MO Center= -1.0D-14, 6.1D-15, 5.3D-17, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.800395 1 Li s 33 0.800395 2 Li s + 14 -0.781748 1 Li s 37 -0.781748 2 Li s + 17 -0.380963 1 Li pz 40 0.380963 2 Li pz + 13 -0.321858 1 Li pz 36 0.321858 2 Li pz + 9 -0.112097 1 Li pz 32 0.112097 2 Li pz + + Vector 9 Occ=0.000000D+00 E= 3.209503D-03 Symmetry=eg + MO Center= 6.2D-14, -2.7D-14, 7.6D-14, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.355501 1 Li px 38 -1.355501 2 Li px + 16 -0.585115 1 Li py 39 0.585115 2 Li py + 11 0.430530 1 Li px 34 -0.430530 2 Li px + 12 -0.185842 1 Li py 35 0.185842 2 Li py + 7 0.121012 1 Li px 30 -0.121012 2 Li px + + Vector 10 Occ=0.000000D+00 E= 3.209503D-03 Symmetry=eg + MO Center= -7.3D-14, -1.7D-13, 9.1D-14, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.355501 1 Li py 39 -1.355501 2 Li py + 15 0.585115 1 Li px 38 -0.585115 2 Li px + 12 0.430530 1 Li py 35 -0.430530 2 Li py + 11 0.185842 1 Li px 34 -0.185842 2 Li px + 8 0.121012 1 Li py 31 -0.121012 2 Li py + + Vector 11 Occ=0.000000D+00 E= 5.229915D-03 Symmetry=a2u + MO Center= 1.1D-14, 2.0D-13, 5.6D-15, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.133499 1 Li s 37 -10.133499 2 Li s + 17 3.013778 1 Li pz 40 3.013778 2 Li pz + 10 0.693394 1 Li s 33 -0.693394 2 Li s + 6 0.165530 1 Li s 29 -0.165530 2 Li s + 13 0.110183 1 Li pz 36 0.110183 2 Li pz + + Vector 12 Occ=0.000000D+00 E= 9.106848D-03 Symmetry=eu + MO Center= -1.4D-16, -3.0D-17, -1.2D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.610929 1 Li py 39 0.610929 2 Li py + 12 -0.284649 1 Li py 35 -0.284649 2 Li py + 8 -0.150116 1 Li py 31 -0.150116 2 Li py + 15 0.082746 1 Li px 38 0.082746 2 Li px + 4 -0.076814 1 Li py 27 -0.076814 2 Li py + + Vector 13 Occ=0.000000D+00 E= 9.106848D-03 Symmetry=eu + MO Center= -1.9D-16, 2.5D-17, -4.0D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.610929 1 Li px 38 0.610929 2 Li px + 11 -0.284649 1 Li px 34 -0.284649 2 Li px + 7 -0.150116 1 Li px 30 -0.150116 2 Li px + 16 -0.082746 1 Li py 39 -0.082746 2 Li py + 3 -0.076814 1 Li px 26 -0.076814 2 Li px + + Vector 14 Occ=0.000000D+00 E= 1.355846D-02 Symmetry=a1g + MO Center= 5.9D-16, 2.2D-16, 2.6D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.719334 1 Li pz 40 -1.719334 2 Li pz + 14 -0.307011 1 Li s 37 -0.307011 2 Li s + 9 -0.163114 1 Li pz 32 0.163114 2 Li pz + 13 -0.141728 1 Li pz 36 0.141728 2 Li pz + 10 -0.098302 1 Li s 33 -0.098302 2 Li s + + Vector 15 Occ=0.000000D+00 E= 2.533857D-02 Symmetry=a2u + MO Center= 2.3D-15, 7.4D-16, -4.8D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 61.292999 1 Li s 37 -61.292999 2 Li s + 17 14.172023 1 Li pz 40 14.172023 2 Li pz + 13 0.828139 1 Li pz 36 0.828139 2 Li pz + 10 0.331527 1 Li s 33 -0.331527 2 Li s + 6 -0.057735 1 Li s 29 0.057735 2 Li s + + Vector 16 Occ=0.000000D+00 E= 3.022222D-02 Symmetry=eg + MO Center= -1.3D-15, 2.2D-16, -3.7D-16, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.116025 1 Li px 38 -2.116025 2 Li px + 11 -1.037996 1 Li px 34 1.037996 2 Li px + 16 -0.486305 1 Li py 39 0.486305 2 Li py + 12 0.238553 1 Li py 35 -0.238553 2 Li py + 7 -0.188990 1 Li px 30 0.188990 2 Li px + + Vector 17 Occ=0.000000D+00 E= 3.022222D-02 Symmetry=eg + MO Center= -1.6D-16, -7.7D-16, 4.3D-15, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.116025 1 Li py 39 -2.116025 2 Li py + 12 -1.037996 1 Li py 35 1.037996 2 Li py + 15 0.486305 1 Li px 38 -0.486305 2 Li px + 11 -0.238553 1 Li px 34 0.238553 2 Li px + 8 -0.188990 1 Li py 31 0.188990 2 Li py + + Vector 18 Occ=0.000000D+00 E= 5.497343D-02 Symmetry=a2u + MO Center= 2.4D-16, -1.0D-14, -3.4D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.636550 1 Li s 33 -8.636550 2 Li s + 14 -7.812559 1 Li s 37 7.812559 2 Li s + 13 4.719797 1 Li pz 36 4.719797 2 Li pz + 17 -2.365742 1 Li pz 40 -2.365742 2 Li pz + 9 -0.210775 1 Li pz 32 -0.210775 2 Li pz + + Vector 19 Occ=0.000000D+00 E= 7.572035D-02 Symmetry=a1g + MO Center= -3.6D-16, 2.5D-16, 5.4D-14, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.561462 1 Li pz 36 -1.561462 2 Li pz + 17 -1.225830 1 Li pz 40 1.225830 2 Li pz + 9 -0.649969 1 Li pz 32 0.649969 2 Li pz + 6 -0.458587 1 Li s 29 -0.458587 2 Li s + 10 0.229027 1 Li s 33 0.229027 2 Li s + + Vector 20 Occ=0.000000D+00 E= 8.537517D-02 Symmetry=eu + MO Center= 2.5D-17, -1.0D-16, -2.8D-14, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.148850 1 Li py 35 1.148850 2 Li py + 8 -0.869795 1 Li py 31 -0.869795 2 Li py + 16 -0.451101 1 Li py 39 -0.451101 2 Li py + 4 -0.113610 1 Li py 27 -0.113610 2 Li py + 11 0.035550 1 Li px 34 0.035550 2 Li px + + Vector 21 Occ=0.000000D+00 E= 8.537517D-02 Symmetry=eu + MO Center= -4.8D-17, -1.1D-16, 1.8D-14, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.148850 1 Li px 34 1.148850 2 Li px + 7 -0.869795 1 Li px 30 -0.869795 2 Li px + 15 -0.451101 1 Li px 38 -0.451101 2 Li px + 3 -0.113610 1 Li px 26 -0.113610 2 Li px + 12 -0.035550 1 Li py 35 -0.035550 2 Li py + + Vector 22 Occ=0.000000D+00 E= 8.824159D-02 Symmetry=a1g + MO Center= -1.7D-16, 5.1D-17, -1.7D-13, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.144129 1 Li s 33 2.144129 2 Li s + 6 -1.883518 1 Li s 29 -1.883518 2 Li s + 14 -0.697597 1 Li s 37 -0.697597 2 Li s + 9 0.356779 1 Li pz 32 -0.356779 2 Li pz + 13 -0.297515 1 Li pz 36 0.297515 2 Li pz + + Vector 23 Occ=0.000000D+00 E= 1.079514D-01 Symmetry=eg + MO Center= 2.6D-17, 8.1D-15, 2.7D-14, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.009766 1 Li py 35 -2.009766 2 Li py + 16 -1.300699 1 Li py 39 1.300699 2 Li py + 8 -1.149755 1 Li py 31 1.149755 2 Li py + 4 -0.150456 1 Li py 27 0.150456 2 Li py + + Vector 24 Occ=0.000000D+00 E= 1.079514D-01 Symmetry=eg + MO Center= -5.2D-16, 1.7D-18, -1.7D-14, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.009766 1 Li px 34 -2.009766 2 Li px + 15 -1.300699 1 Li px 38 1.300699 2 Li px + 7 -1.149755 1 Li px 30 1.149755 2 Li px + 3 -0.150456 1 Li px 26 0.150456 2 Li px + + Vector 25 Occ=0.000000D+00 E= 1.107241D-01 Symmetry=a2u + MO Center= -5.9D-16, 4.8D-16, 1.2D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.343932 1 Li s 37 -30.343932 2 Li s + 10 -7.708213 1 Li s 33 7.708213 2 Li s + 17 6.731049 1 Li pz 40 6.731049 2 Li pz + 13 -1.646909 1 Li pz 36 -1.646909 2 Li pz + 6 1.379285 1 Li s 29 -1.379285 2 Li s + + Vector 26 Occ=0.000000D+00 E= 1.851776D-01 Symmetry=a2u + MO Center= 2.5D-16, -7.2D-17, -2.7D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -7.727197 1 Li s 37 7.727197 2 Li s + 10 7.443969 1 Li s 33 -7.443969 2 Li s + 13 3.545486 1 Li pz 36 3.545486 2 Li pz + 6 -2.553481 1 Li s 29 2.553481 2 Li s + 17 -1.971830 1 Li pz 40 -1.971830 2 Li pz + + Vector 27 Occ=0.000000D+00 E= 3.821537D-01 Symmetry=a1g + MO Center= -1.4D-17, 1.8D-17, 5.8D-15, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.962092 1 Li pz 32 -0.962092 2 Li pz + 13 -0.896582 1 Li pz 36 0.896582 2 Li pz + 5 -0.677469 1 Li pz 28 0.677469 2 Li pz + 17 0.429801 1 Li pz 40 -0.429801 2 Li pz + 23 -0.409004 1 Li dzz 46 -0.409004 2 Li dzz + + Vector 28 Occ=0.000000D+00 E= 3.864509D-01 Symmetry=eu + MO Center= -4.9D-17, 1.7D-16, -6.6D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.060742 1 Li dxz 43 -1.060742 2 Li dxz + 22 -0.280790 1 Li dyz 45 0.280790 2 Li dyz + 7 -0.150921 1 Li px 30 -0.150921 2 Li px + 11 0.106235 1 Li px 34 0.106235 2 Li px + 3 -0.047216 1 Li px 26 -0.047216 2 Li px + + Vector 29 Occ=0.000000D+00 E= 3.864509D-01 Symmetry=eu + MO Center= 1.0D-16, 2.4D-17, 8.9D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.060742 1 Li dyz 45 -1.060742 2 Li dyz + 20 0.280790 1 Li dxz 43 -0.280790 2 Li dxz + 8 -0.150921 1 Li py 31 -0.150921 2 Li py + 12 0.106235 1 Li py 35 0.106235 2 Li py + 4 -0.047216 1 Li py 27 -0.047216 2 Li py + + Vector 30 Occ=0.000000D+00 E= 4.124108D-01 Symmetry=a2u + MO Center= 3.3D-17, -9.4D-17, 9.3D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.998280 1 Li s 37 -6.998280 2 Li s + 9 -2.040795 1 Li pz 32 -2.040795 2 Li pz + 17 1.419327 1 Li pz 40 1.419327 2 Li pz + 13 1.118613 1 Li pz 36 1.118613 2 Li pz + 5 0.835149 1 Li pz 28 0.835149 2 Li pz + + Vector 31 Occ=0.000000D+00 E= 4.216840D-01 Symmetry=b1g + MO Center= -4.1D-18, 1.3D-16, -1.2D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.594554 1 Li dxx 21 -0.594554 1 Li dyy + 41 0.594554 2 Li dxx 44 -0.594554 2 Li dyy + + Vector 32 Occ=0.000000D+00 E= 4.216840D-01 Symmetry=b2g + MO Center= 4.4D-16, 3.6D-16, 2.8D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.189109 1 Li dxy 42 1.189109 2 Li dxy + + Vector 33 Occ=0.000000D+00 E= 4.350600D-01 Symmetry=eu + MO Center= -1.7D-24, -1.0D-24, -3.5D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.866904 1 Li px 30 0.866904 2 Li px + 3 -0.774178 1 Li px 26 -0.774178 2 Li px + 8 0.523677 1 Li py 11 -0.521128 1 Li px + 31 0.523677 2 Li py 34 -0.521128 2 Li px + 4 -0.467663 1 Li py 27 -0.467663 2 Li py + + Vector 34 Occ=0.000000D+00 E= 4.350600D-01 Symmetry=eu + MO Center= -1.1D-24, 1.8D-24, 4.7D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.866904 1 Li py 31 0.866904 2 Li py + 4 -0.774178 1 Li py 27 -0.774178 2 Li py + 7 -0.523677 1 Li px 12 -0.521128 1 Li py + 30 -0.523677 2 Li px 35 -0.521128 2 Li py + 3 0.467663 1 Li px 26 0.467663 2 Li px + + Vector 35 Occ=0.000000D+00 E= 4.368211D-01 Symmetry=eg + MO Center= 2.4D-18, 8.9D-19, 3.1D-14, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.151497 1 Li px 30 -1.151497 2 Li px + 11 -0.965529 1 Li px 34 0.965529 2 Li px + 3 -0.796109 1 Li px 26 0.796109 2 Li px + 8 -0.608417 1 Li py 31 0.608417 2 Li py + 12 0.510157 1 Li py 35 -0.510157 2 Li py + + Vector 36 Occ=0.000000D+00 E= 4.368211D-01 Symmetry=eg + MO Center= 1.9D-22, 9.9D-23, -4.1D-14, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.151497 1 Li py 31 -1.151497 2 Li py + 12 -0.965529 1 Li py 35 0.965529 2 Li py + 4 -0.796109 1 Li py 27 0.796109 2 Li py + 7 0.608417 1 Li px 30 -0.608417 2 Li px + 11 -0.510157 1 Li px 34 0.510157 2 Li px + + Vector 37 Occ=0.000000D+00 E= 4.849359D-01 Symmetry=b2u + MO Center= 6.4D-17, 4.1D-17, -5.9D-18, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.631895 1 Li dxx 21 -0.631895 1 Li dyy + 41 -0.631895 2 Li dxx 44 0.631895 2 Li dyy + + Vector 38 Occ=0.000000D+00 E= 4.849359D-01 Symmetry=b1u + MO Center= -1.4D-17, 4.6D-17, 2.4D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.263790 1 Li dxy 42 -1.263790 2 Li dxy + + Vector 39 Occ=0.000000D+00 E= 5.625878D-01 Symmetry=a1g + MO Center= 6.6D-18, -7.4D-19, -1.3D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.239665 1 Li s 29 1.239665 2 Li s + 10 -0.781702 1 Li s 33 -0.781702 2 Li s + 23 -0.775979 1 Li dzz 46 -0.775979 2 Li dzz + 9 -0.684442 1 Li pz 32 0.684442 2 Li pz + 5 0.669614 1 Li pz 28 -0.669614 2 Li pz + + Vector 40 Occ=0.000000D+00 E= 6.194021D-01 Symmetry=eg + MO Center= -4.7D-21, -1.7D-22, -1.7D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.519558 1 Li dyz 45 1.519558 2 Li dyz + 8 0.512164 1 Li py 31 -0.512164 2 Li py + 12 -0.226003 1 Li py 35 0.226003 2 Li py + 4 -0.104973 1 Li py 27 0.104973 2 Li py + 16 0.087781 1 Li py 39 -0.087781 2 Li py + + Vector 41 Occ=0.000000D+00 E= 6.194021D-01 Symmetry=eg + MO Center= 2.3D-19, -6.3D-18, 3.2D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.519558 1 Li dxz 43 1.519558 2 Li dxz + 7 0.512164 1 Li px 30 -0.512164 2 Li px + 11 -0.226003 1 Li px 34 0.226003 2 Li px + 3 -0.104973 1 Li px 26 0.104973 2 Li px + 15 0.087781 1 Li px 38 -0.087781 2 Li px + + Vector 42 Occ=0.000000D+00 E= 7.642539D-01 Symmetry=a2u + MO Center= 1.0D-18, -1.0D-18, 3.0D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.633124 1 Li s 37 -7.633124 2 Li s + 10 -2.236676 1 Li s 33 2.236676 2 Li s + 17 1.664601 1 Li pz 23 -1.668318 1 Li dzz + 40 1.664601 2 Li pz 46 1.668318 2 Li dzz + 9 -1.234905 1 Li pz 32 -1.234905 2 Li pz + + Vector 43 Occ=0.000000D+00 E= 8.239237D-01 Symmetry=a1g + MO Center= -1.9D-17, 7.5D-18, -3.1D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.042347 1 Li s 29 5.042347 2 Li s + 10 -2.093237 1 Li s 33 -2.093237 2 Li s + 18 -1.675758 1 Li dxx 21 -1.675758 1 Li dyy + 41 -1.675758 2 Li dxx 44 -1.675758 2 Li dyy + 23 -1.337066 1 Li dzz 46 -1.337066 2 Li dzz + + Vector 44 Occ=0.000000D+00 E= 1.011508D+00 Symmetry=a2u + MO Center= 3.6D-19, -2.0D-18, -6.9D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.060287 1 Li s 37 -15.060287 2 Li s + 10 -9.095515 1 Li s 33 9.095515 2 Li s + 6 8.111294 1 Li s 29 -8.111294 2 Li s + 17 3.436112 1 Li pz 40 3.436112 2 Li pz + 13 -2.950570 1 Li pz 36 -2.950570 2 Li pz + + Vector 45 Occ=0.000000D+00 E= 3.572934D+00 Symmetry=a1g + MO Center= -1.3D-19, -4.1D-19, -3.7D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.617652 1 Li s 29 -1.617652 2 Li s + 2 1.525746 1 Li s 25 1.525746 2 Li s + 1 -1.221359 1 Li s 24 -1.221359 2 Li s + 10 0.832367 1 Li s 33 0.832367 2 Li s + 18 0.382694 1 Li dxx 21 0.382694 1 Li dyy + + Vector 46 Occ=0.000000D+00 E= 3.916753D+00 Symmetry=a2u + MO Center= -2.4D-19, 2.0D-18, -3.0D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.282151 1 Li s 37 -9.282151 2 Li s + 10 -5.557677 1 Li s 33 5.557677 2 Li s + 6 4.061483 1 Li s 29 -4.061483 2 Li s + 17 2.141294 1 Li pz 40 2.141294 2 Li pz + 13 -1.937327 1 Li pz 36 -1.937327 2 Li pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 98.209179687294 0.000000000000 0.000000000000 + 0.000000000000 98.209179687294 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -3.000000 -3.000000 6.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -12.480250 -6.240125 -6.240125 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.480250 -6.240125 -6.240125 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.713632 -22.853647 -22.853647 41.993663 + + + Parallel integral file used 3 records with 0 large values + + Line search: + step= 1.00 grad=-7.8D-08 hess= 3.8D-08 energy= -14.856000 mode=accept + new step= 1.00 predicted energy= -14.856000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + 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 li 3.0000 0.00000000 0.00000000 -1.39996577 + 2 li 3.0000 0.00000000 0.00000000 1.39996577 + + Atomic Mass + ----------- + + li 7.016000 + + + Effective nuclear repulsion energy (a.u.) 1.7009684568 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 11 + a1u 0 + a2g 0 + a2u 11 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 10 + eu 10 + + + The DFT is already converged + + Total DFT energy = -14.855999574861 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 24.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.000000 0.000000 -2.645552 0.000000 0.000000 0.000001 + 2 li 0.000000 0.000000 2.645552 0.000000 0.000000 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.12 | + ---------------------------------------- + | WALL | 0.00 | 0.12 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -14.85599957 -4.1D-08 0.00000 0.00000 0.00071 0.00123 1.7 + 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 2.79993 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 11 + a1u 0 + a2g 0 + a2u 11 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 10 + eu 10 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 24.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 a1g 9 eg 10 eg + 11 a2u 12 eu 13 eu + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 + + Integral file = ./li2freq.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 185272 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.512D+04 #integrals = 1.160D+05 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./li2freq.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 16 Max. recs in file = 988041 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.65 12645644 + Stack Space remaining (MW): 13.11 13106828 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -14.8559995747 -1.66D+01 9.81D-07 7.74D-11 1.9 + d= 0,ls=0.0,diis 2 -14.8559995747 -7.17D-12 2.41D-07 6.80D-12 1.9 + + + Total DFT energy = -14.855999574686 + One electron energy = -22.944606716860 + Coulomb energy = 9.919878666166 + Exchange-Corr. energy = -3.532209593521 + Nuclear repulsion energy = 1.700938069529 + + Numeric. integr. density = 6.000000009196 + + Total iterative time = 0.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 2.0 2.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 1.0 1.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 0.0 0.0 + eu 0.0 0.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.848216D+00 Symmetry=a1g + MO Center= -1.5D-27, -1.6D-27, -8.1D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.436628 1 Li s 24 0.436628 2 Li s + 2 0.296603 1 Li s 25 0.296603 2 Li s + 6 0.036681 1 Li s 29 0.036681 2 Li s + + Vector 2 Occ=2.000000D+00 E=-1.848047D+00 Symmetry=a2u + MO Center= -2.8D-18, -1.6D-18, 8.1D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.437639 1 Li s 24 -0.437639 2 Li s + 2 0.292431 1 Li s 25 -0.292431 2 Li s + 14 0.205838 1 Li s 37 -0.205838 2 Li s + 10 -0.124482 1 Li s 33 0.124482 2 Li s + 6 0.082113 1 Li s 29 -0.082113 2 Li s + + Vector 3 Occ=2.000000D+00 E=-9.840644D-02 Symmetry=a1g + MO Center= -1.4D-15, -3.5D-15, 3.9D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.328198 1 Li s 29 0.328198 2 Li s + 10 0.210474 1 Li s 33 0.210474 2 Li s + 2 -0.103860 1 Li s 25 -0.103860 2 Li s + 1 -0.086688 1 Li s 24 -0.086688 2 Li s + 9 0.054770 1 Li pz 32 -0.054770 2 Li pz + + Vector 4 Occ=0.000000D+00 E=-5.283705D-02 Symmetry=a2u + MO Center= -4.3D-16, 3.7D-15, 3.4D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.034719 1 Li s 37 -1.034719 2 Li s + 6 0.301086 1 Li s 29 -0.301086 2 Li s + 13 -0.210870 1 Li pz 36 -0.210870 2 Li pz + 17 0.189491 1 Li pz 40 0.189491 2 Li pz + 10 0.171540 1 Li s 33 -0.171540 2 Li s + + Vector 5 Occ=0.000000D+00 E=-3.131269D-02 Symmetry=eu + MO Center= 6.2D-16, -9.9D-15, -1.5D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.241324 1 Li py 31 0.241324 2 Li py + 12 0.225662 1 Li py 35 0.225662 2 Li py + 4 0.116158 1 Li py 16 0.116702 1 Li py + 27 0.116158 2 Li py 39 0.116702 2 Li py + + Vector 6 Occ=0.000000D+00 E=-3.131269D-02 Symmetry=eu + MO Center= -5.4D-15, -5.7D-16, 6.4D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.241324 1 Li px 30 0.241324 2 Li px + 11 0.225662 1 Li px 34 0.225662 2 Li px + 3 0.116158 1 Li px 15 0.116702 1 Li px + 26 0.116158 2 Li px 38 0.116702 2 Li px + + Vector 7 Occ=0.000000D+00 E=-2.318912D-02 Symmetry=a1g + MO Center= 1.4D-16, 1.5D-14, -7.9D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.304629 1 Li pz 36 -0.304629 2 Li pz + 14 -0.268790 1 Li s 37 -0.268790 2 Li s + 9 0.249175 1 Li pz 32 -0.249175 2 Li pz + 17 0.181725 1 Li pz 40 -0.181725 2 Li pz + 5 0.141844 1 Li pz 28 -0.141844 2 Li pz + + Vector 8 Occ=0.000000D+00 E= 2.536414D-03 Symmetry=a1g + MO Center= 5.1D-15, -1.5D-16, -5.6D-16, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.800391 1 Li s 33 0.800391 2 Li s + 14 -0.781755 1 Li s 37 -0.781755 2 Li s + 17 -0.380938 1 Li pz 40 0.380938 2 Li pz + 13 -0.321845 1 Li pz 36 0.321845 2 Li pz + 9 -0.112096 1 Li pz 32 0.112096 2 Li pz + + Vector 9 Occ=0.000000D+00 E= 3.209001D-03 Symmetry=eg + MO Center= -7.6D-14, -9.4D-14, -1.3D-15, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.150188 1 Li py 39 -1.150188 2 Li py + 15 0.925563 1 Li px 38 -0.925563 2 Li px + 12 0.365330 1 Li py 35 -0.365330 2 Li py + 11 0.293983 1 Li px 34 -0.293983 2 Li px + 8 0.102690 1 Li py 31 -0.102690 2 Li py + + Vector 10 Occ=0.000000D+00 E= 3.209001D-03 Symmetry=eg + MO Center= -1.4D-13, 1.1D-13, -1.8D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.150188 1 Li px 38 -1.150188 2 Li px + 16 -0.925563 1 Li py 39 0.925563 2 Li py + 11 0.365330 1 Li px 34 -0.365330 2 Li px + 12 -0.293983 1 Li py 35 0.293983 2 Li py + 7 0.102690 1 Li px 30 -0.102690 2 Li px + + Vector 11 Occ=0.000000D+00 E= 5.229623D-03 Symmetry=a2u + MO Center= 2.1D-13, -2.0D-14, -2.4D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.132595 1 Li s 37 -10.132595 2 Li s + 17 3.013613 1 Li pz 40 3.013613 2 Li pz + 10 0.693394 1 Li s 33 -0.693394 2 Li s + 6 0.165530 1 Li s 29 -0.165530 2 Li s + 13 0.110187 1 Li pz 36 0.110187 2 Li pz + + Vector 12 Occ=0.000000D+00 E= 9.106713D-03 Symmetry=eu + MO Center= -1.4D-16, 2.4D-17, 4.1D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.571006 1 Li px 38 0.571006 2 Li px + 11 -0.266051 1 Li px 34 -0.266051 2 Li px + 16 0.232456 1 Li py 39 0.232456 2 Li py + 7 -0.140306 1 Li px 30 -0.140306 2 Li px + 12 -0.108309 1 Li py 35 -0.108309 2 Li py + + Vector 13 Occ=0.000000D+00 E= 9.106713D-03 Symmetry=eu + MO Center= 2.5D-16, -3.1D-16, 1.4D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.571006 1 Li py 39 0.571006 2 Li py + 12 -0.266051 1 Li py 35 -0.266051 2 Li py + 15 -0.232456 1 Li px 38 -0.232456 2 Li px + 8 -0.140306 1 Li py 31 -0.140306 2 Li py + 11 0.108309 1 Li px 34 0.108309 2 Li px + + Vector 14 Occ=0.000000D+00 E= 1.355823D-02 Symmetry=a1g + MO Center= -7.2D-16, -9.6D-16, 1.8D-15, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.719311 1 Li pz 40 -1.719311 2 Li pz + 14 -0.307003 1 Li s 37 -0.307003 2 Li s + 9 -0.163113 1 Li pz 32 0.163113 2 Li pz + 13 -0.141722 1 Li pz 36 0.141722 2 Li pz + 10 -0.098314 1 Li s 33 -0.098314 2 Li s + + Vector 15 Occ=0.000000D+00 E= 2.533837D-02 Symmetry=a2u + MO Center= 2.9D-17, 2.4D-16, -3.3D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 61.289744 1 Li s 37 -61.289744 2 Li s + 17 14.171531 1 Li pz 40 14.171531 2 Li pz + 13 0.828124 1 Li pz 36 0.828124 2 Li pz + 10 0.331474 1 Li s 33 -0.331474 2 Li s + 6 -0.057730 1 Li s 29 0.057730 2 Li s + + Vector 16 Occ=0.000000D+00 E= 3.022149D-02 Symmetry=eg + MO Center= 1.2D-18, -4.6D-18, 3.7D-15, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.097752 1 Li py 39 -2.097752 2 Li py + 12 -1.029010 1 Li py 35 1.029010 2 Li py + 15 -0.559803 1 Li px 38 0.559803 2 Li px + 11 0.274600 1 Li px 34 -0.274600 2 Li px + 8 -0.187363 1 Li py 31 0.187363 2 Li py + + Vector 17 Occ=0.000000D+00 E= 3.022149D-02 Symmetry=eg + MO Center= 4.4D-16, 1.0D-16, 5.0D-17, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.097752 1 Li px 38 -2.097752 2 Li px + 11 -1.029010 1 Li px 34 1.029010 2 Li px + 16 0.559803 1 Li py 39 -0.559803 2 Li py + 12 -0.274600 1 Li py 35 0.274600 2 Li py + 7 -0.187363 1 Li px 30 0.187363 2 Li px + + Vector 18 Occ=0.000000D+00 E= 5.497297D-02 Symmetry=a2u + MO Center= -1.1D-15, 1.1D-16, 1.9D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.636017 1 Li s 33 -8.636017 2 Li s + 14 -7.812501 1 Li s 37 7.812501 2 Li s + 13 4.719632 1 Li pz 36 4.719632 2 Li pz + 17 -2.365762 1 Li pz 40 -2.365762 2 Li pz + 9 -0.210759 1 Li pz 32 -0.210759 2 Li pz + + Vector 19 Occ=0.000000D+00 E= 7.572030D-02 Symmetry=a1g + MO Center= -9.6D-17, -7.0D-18, -1.0D-14, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.561453 1 Li pz 36 -1.561453 2 Li pz + 17 -1.225813 1 Li pz 40 1.225813 2 Li pz + 9 -0.649977 1 Li pz 32 0.649977 2 Li pz + 6 -0.458573 1 Li s 29 -0.458573 2 Li s + 10 0.229013 1 Li s 33 0.229013 2 Li s + + Vector 20 Occ=0.000000D+00 E= 8.537539D-02 Symmetry=eu + MO Center= 2.7D-17, 8.0D-17, 1.0D-14, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.142550 1 Li py 35 1.142550 2 Li py + 8 -0.865028 1 Li py 31 -0.865028 2 Li py + 16 -0.448626 1 Li py 39 -0.448626 2 Li py + 11 0.125333 1 Li px 34 0.125333 2 Li px + 4 -0.112987 1 Li py 27 -0.112987 2 Li py + + Vector 21 Occ=0.000000D+00 E= 8.537539D-02 Symmetry=eu + MO Center= 1.9D-16, 2.0D-16, -1.0D-14, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.142550 1 Li px 34 1.142550 2 Li px + 7 -0.865028 1 Li px 30 -0.865028 2 Li px + 15 -0.448626 1 Li px 38 -0.448626 2 Li px + 12 -0.125333 1 Li py 35 -0.125333 2 Li py + 3 -0.112987 1 Li px 26 -0.112987 2 Li px + + Vector 22 Occ=0.000000D+00 E= 8.824119D-02 Symmetry=a1g + MO Center= 1.7D-15, 2.2D-16, -3.6D-15, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.144135 1 Li s 33 2.144135 2 Li s + 6 -1.883523 1 Li s 29 -1.883523 2 Li s + 14 -0.697599 1 Li s 37 -0.697599 2 Li s + 9 0.356762 1 Li pz 32 -0.356762 2 Li pz + 13 -0.297500 1 Li pz 36 0.297500 2 Li pz + + Vector 23 Occ=0.000000D+00 E= 1.079504D-01 Symmetry=eg + MO Center= 6.4D-16, 3.0D-14, -1.0D-14, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.009267 1 Li py 35 -2.009267 2 Li py + 16 -1.300378 1 Li py 39 1.300378 2 Li py + 8 -1.149464 1 Li py 31 1.149464 2 Li py + 4 -0.150421 1 Li py 27 0.150421 2 Li py + 11 0.044533 1 Li px 34 -0.044533 2 Li px + + Vector 24 Occ=0.000000D+00 E= 1.079504D-01 Symmetry=eg + MO Center= -4.1D-16, -3.6D-18, 1.2D-14, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.009267 1 Li px 34 -2.009267 2 Li px + 15 -1.300378 1 Li px 38 1.300378 2 Li px + 7 -1.149464 1 Li px 30 1.149464 2 Li px + 3 -0.150421 1 Li px 26 0.150421 2 Li px + 12 -0.044533 1 Li py 35 0.044533 2 Li py + + Vector 25 Occ=0.000000D+00 E= 1.107236D-01 Symmetry=a2u + MO Center= -4.3D-17, -3.1D-14, 2.1D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.342258 1 Li s 37 -30.342258 2 Li s + 10 -7.707827 1 Li s 33 7.707827 2 Li s + 17 6.730785 1 Li pz 40 6.730785 2 Li pz + 13 -1.646788 1 Li pz 36 -1.646788 2 Li pz + 6 1.379312 1 Li s 29 -1.379312 2 Li s + + Vector 26 Occ=0.000000D+00 E= 1.851735D-01 Symmetry=a2u + MO Center= 5.7D-17, 4.5D-17, -2.5D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -7.727326 1 Li s 37 7.727326 2 Li s + 10 7.443725 1 Li s 33 -7.443725 2 Li s + 13 3.545413 1 Li pz 36 3.545413 2 Li pz + 6 -2.553378 1 Li s 29 2.553378 2 Li s + 17 -1.971889 1 Li pz 40 -1.971889 2 Li pz + + Vector 27 Occ=0.000000D+00 E= 3.821555D-01 Symmetry=a1g + MO Center= 1.3D-17, -8.5D-18, -6.9D-15, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.962077 1 Li pz 32 -0.962077 2 Li pz + 13 -0.896569 1 Li pz 36 0.896569 2 Li pz + 5 -0.677461 1 Li pz 28 0.677461 2 Li pz + 17 0.429795 1 Li pz 40 -0.429795 2 Li pz + 23 -0.409026 1 Li dzz 46 -0.409026 2 Li dzz + + Vector 28 Occ=0.000000D+00 E= 3.864491D-01 Symmetry=eu + MO Center= -3.5D-19, -9.4D-20, -6.2D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.071377 1 Li dxz 43 -1.071377 2 Li dxz + 22 -0.237006 1 Li dyz 45 0.237006 2 Li dyz + 7 -0.152378 1 Li px 30 -0.152378 2 Li px + 11 0.107263 1 Li px 34 0.107263 2 Li px + 3 -0.047733 1 Li px 26 -0.047733 2 Li px + + Vector 29 Occ=0.000000D+00 E= 3.864491D-01 Symmetry=eu + MO Center= 6.0D-17, 1.2D-17, 6.0D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.071377 1 Li dyz 45 -1.071377 2 Li dyz + 20 0.237006 1 Li dxz 43 -0.237006 2 Li dxz + 8 -0.152378 1 Li py 31 -0.152378 2 Li py + 12 0.107263 1 Li py 35 0.107263 2 Li py + 4 -0.047733 1 Li py 27 -0.047733 2 Li py + + Vector 30 Occ=0.000000D+00 E= 4.124096D-01 Symmetry=a2u + MO Center= -9.1D-18, -7.0D-17, -1.3D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.997634 1 Li s 37 -6.997634 2 Li s + 9 -2.040755 1 Li pz 32 -2.040755 2 Li pz + 17 1.419206 1 Li pz 40 1.419206 2 Li pz + 13 1.118652 1 Li pz 36 1.118652 2 Li pz + 5 0.835163 1 Li pz 28 0.835163 2 Li pz + + Vector 31 Occ=0.000000D+00 E= 4.216854D-01 Symmetry=b1g + MO Center= -9.5D-17, -2.1D-16, -4.5D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.594556 1 Li dxx 21 -0.594556 1 Li dyy + 41 0.594556 2 Li dxx 44 -0.594556 2 Li dyy + + Vector 32 Occ=0.000000D+00 E= 4.216854D-01 Symmetry=b2g + MO Center= -1.8D-16, 8.5D-17, -2.4D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.189112 1 Li dxy 42 1.189112 2 Li dxy + + Vector 33 Occ=0.000000D+00 E= 4.350594D-01 Symmetry=eu + MO Center= 1.5D-23, 2.0D-22, -4.4D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.007962 1 Li py 31 1.007962 2 Li py + 4 -0.900136 1 Li py 27 -0.900136 2 Li py + 12 -0.605923 1 Li py 35 -0.605923 2 Li py + 16 0.163489 1 Li py 39 0.163489 2 Li py + 7 0.098963 1 Li px 30 0.098963 2 Li px + + Vector 34 Occ=0.000000D+00 E= 4.350594D-01 Symmetry=eu + MO Center= 2.4D-22, 2.4D-23, 4.5D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.007962 1 Li px 30 1.007962 2 Li px + 3 -0.900136 1 Li px 26 -0.900136 2 Li px + 11 -0.605923 1 Li px 34 -0.605923 2 Li px + 15 0.163489 1 Li px 38 0.163489 2 Li px + 8 -0.098963 1 Li py 31 -0.098963 2 Li py + + Vector 35 Occ=0.000000D+00 E= 4.368200D-01 Symmetry=eg + MO Center= 1.8D-21, -6.8D-22, -4.8D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.150492 1 Li py 31 -1.150492 2 Li py + 12 -0.964686 1 Li py 35 0.964686 2 Li py + 4 -0.795419 1 Li py 27 0.795419 2 Li py + 7 -0.610291 1 Li px 30 0.610291 2 Li px + 11 0.511728 1 Li px 34 -0.511728 2 Li px + + Vector 36 Occ=0.000000D+00 E= 4.368200D-01 Symmetry=eg + MO Center= 1.7D-18, 1.4D-18, 5.6D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.150492 1 Li px 30 -1.150492 2 Li px + 11 -0.964686 1 Li px 34 0.964686 2 Li px + 3 -0.795419 1 Li px 26 0.795419 2 Li px + 8 0.610291 1 Li py 31 -0.610291 2 Li py + 12 -0.511728 1 Li py 35 0.511728 2 Li py + + Vector 37 Occ=0.000000D+00 E= 4.849330D-01 Symmetry=b2u + MO Center= 2.2D-17, 4.5D-16, 4.5D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.631893 1 Li dxx 21 -0.631893 1 Li dyy + 41 -0.631893 2 Li dxx 44 0.631893 2 Li dyy + + Vector 38 Occ=0.000000D+00 E= 4.849330D-01 Symmetry=b1u + MO Center= -3.1D-17, -4.7D-17, 2.2D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.263786 1 Li dxy 42 -1.263786 2 Li dxy + + Vector 39 Occ=0.000000D+00 E= 5.625806D-01 Symmetry=a1g + MO Center= -8.8D-18, -1.2D-17, -4.2D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.239601 1 Li s 29 1.239601 2 Li s + 10 -0.781671 1 Li s 33 -0.781671 2 Li s + 23 -0.775949 1 Li dzz 46 -0.775949 2 Li dzz + 9 -0.684445 1 Li pz 32 0.684445 2 Li pz + 5 0.669624 1 Li pz 28 -0.669624 2 Li pz + + Vector 40 Occ=0.000000D+00 E= 6.193943D-01 Symmetry=eg + MO Center= 2.2D-18, -1.4D-18, 2.9D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.278292 1 Li dyz 45 1.278292 2 Li dyz + 20 -0.823492 1 Li dxz 43 -0.823492 2 Li dxz + 8 0.430845 1 Li py 31 -0.430845 2 Li py + 7 -0.277556 1 Li px 30 0.277556 2 Li px + 12 -0.190119 1 Li py 35 0.190119 2 Li py + + Vector 41 Occ=0.000000D+00 E= 6.193943D-01 Symmetry=eg + MO Center= 5.1D-19, 7.9D-19, -3.1D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.278292 1 Li dxz 43 1.278292 2 Li dxz + 22 0.823492 1 Li dyz 45 0.823492 2 Li dyz + 7 0.430845 1 Li px 30 -0.430845 2 Li px + 8 0.277556 1 Li py 31 -0.277556 2 Li py + 11 -0.190119 1 Li px 34 0.190119 2 Li px + + Vector 42 Occ=0.000000D+00 E= 7.642429D-01 Symmetry=a2u + MO Center= -2.4D-18, 1.3D-18, 2.7D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.632956 1 Li s 37 -7.632956 2 Li s + 10 -2.236736 1 Li s 33 2.236736 2 Li s + 17 1.664593 1 Li pz 23 -1.668284 1 Li dzz + 40 1.664593 2 Li pz 46 1.668284 2 Li dzz + 9 -1.234858 1 Li pz 32 -1.234858 2 Li pz + + Vector 43 Occ=0.000000D+00 E= 8.239193D-01 Symmetry=a1g + MO Center= -4.1D-18, -2.2D-17, -2.2D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.042358 1 Li s 29 5.042358 2 Li s + 10 -2.093251 1 Li s 33 -2.093251 2 Li s + 18 -1.675749 1 Li dxx 21 -1.675749 1 Li dyy + 41 -1.675749 2 Li dxx 44 -1.675749 2 Li dyy + 23 -1.337082 1 Li dzz 46 -1.337082 2 Li dzz + + Vector 44 Occ=0.000000D+00 E= 1.011506D+00 Symmetry=a2u + MO Center= -4.9D-19, 1.1D-18, -1.2D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.059632 1 Li s 37 -15.059632 2 Li s + 10 -9.095151 1 Li s 33 9.095151 2 Li s + 6 8.111159 1 Li s 29 -8.111159 2 Li s + 17 3.436021 1 Li pz 40 3.436021 2 Li pz + 13 -2.950466 1 Li pz 36 -2.950466 2 Li pz + + Vector 45 Occ=0.000000D+00 E= 3.572926D+00 Symmetry=a1g + MO Center= -3.2D-19, -1.2D-20, -6.2D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.617646 1 Li s 29 -1.617646 2 Li s + 2 1.525742 1 Li s 25 1.525742 2 Li s + 1 -1.221358 1 Li s 24 -1.221358 2 Li s + 10 0.832368 1 Li s 33 0.832368 2 Li s + 18 0.382686 1 Li dxx 21 0.382686 1 Li dyy + + Vector 46 Occ=0.000000D+00 E= 3.916747D+00 Symmetry=a2u + MO Center= 2.9D-18, -1.7D-18, 3.9D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.281715 1 Li s 37 -9.281715 2 Li s + 10 -5.557409 1 Li s 33 5.557409 2 Li s + 6 4.061378 1 Li s 29 -4.061378 2 Li s + 17 2.141230 1 Li pz 40 2.141230 2 Li pz + 13 -1.937246 1 Li pz 36 -1.937246 2 Li pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 98.212688737367 0.000000000000 0.000000000000 + 0.000000000000 98.212688737367 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -3.000000 -3.000000 6.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -12.480240 -6.240120 -6.240120 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.480240 -6.240120 -6.240120 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.713466 -22.854315 -22.854315 41.995163 + + + Parallel integral file used 3 records with 0 large values + + Line search: + step= 1.00 grad=-1.1D-10 hess= 2.9D-10 energy= -14.856000 mode=accept + new step= 1.00 predicted energy= -14.856000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + 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 li 3.0000 0.00000000 0.00000000 -1.39999078 + 2 li 3.0000 0.00000000 0.00000000 1.39999078 + + Atomic Mass + ----------- + + li 7.016000 + + + Effective nuclear repulsion energy (a.u.) 1.7009380695 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + Symmetry analysis of basis + -------------------------- + + a1g 11 + a1u 0 + a2g 0 + a2u 11 + b1g 1 + b1u 1 + b2g 1 + b2u 1 + eg 10 + eu 10 + + + The DFT is already converged + + Total DFT energy = -14.855999574686 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 24.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.000000 0.000000 -2.645599 0.000000 0.000000 0.000000 + 2 li 0.000000 0.000000 2.645599 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -14.85599957 1.7D-10 0.00000 0.00000 0.00003 0.00005 2.0 + 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 2.79998 -0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -14.85599957 1.7D-10 0.00000 0.00000 0.00003 0.00005 2.0 + 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 2.79998 -0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 li 3.0000 0.00000000 0.00000000 -1.39999078 + 2 li 3.0000 0.00000000 0.00000000 1.39999078 + + Atomic Mass + ----------- + + li 7.016000 + + + Effective nuclear repulsion energy (a.u.) 1.7009380695 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + 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 2.79998 0.03702 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 li | 1 li | 5.29120 | 2.79998 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + + + NWChem Nuclear Hessian and Frequency Analysis + --------------------------------------------- + + + + NWChem Analytic Hessian + ----------------------- + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311+G* 10 23 5s4p1d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 1.00D-06 + + XC Information + -------------- + Using LibXC version 5.1.5 + gga_x_mpw91 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 100 31.0 1454 + Grid pruning is: on + Number of quadrature shells: 200 + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-12 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 + + Integral file = ./li2freq.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 21 Max. records in file = 185272 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.216D+04 #integrals = 1.674D+05 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./li2freq.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 106 Max. recs in file = 988041 + + Grid integrated density: 5.999999999665 + Requested integration accuracy: 0.10E-13 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 10.42 10424972 + Stack Space remaining (MW): 13.11 13106828 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -14.8559995434 -1.66D+01 3.90D-07 2.33D-11 2.5 + Grid integrated density: 5.999999999665 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -14.8559995434 -3.41D-12 2.45D-07 9.87D-12 2.7 + + + Total DFT energy = -14.855999543374 + One electron energy = -22.944603290538 + Coulomb energy = 9.919874354877 + Exchange-Corr. energy = -3.532208677242 + Nuclear repulsion energy = 1.700938069529 + + Numeric. integr. density = 5.999999999665 + + Total iterative time = 0.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.848216D+00 + MO Center= -2.0D-16, 4.4D-16, -9.0D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.436628 1 Li s 24 0.436628 2 Li s + 2 0.296603 1 Li s 25 0.296603 2 Li s + 6 0.036682 1 Li s 29 0.036682 2 Li s + + Vector 2 Occ=2.000000D+00 E=-1.848047D+00 + MO Center= -2.9D-16, 3.7D-16, 9.0D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.437639 1 Li s 24 -0.437639 2 Li s + 2 0.292431 1 Li s 25 -0.292431 2 Li s + 14 0.205840 1 Li s 37 -0.205840 2 Li s + 10 -0.124484 1 Li s 33 0.124484 2 Li s + 6 0.082114 1 Li s 29 -0.082114 2 Li s + + Vector 3 Occ=2.000000D+00 E=-9.840623D-02 + MO Center= 2.8D-13, -4.0D-13, 7.1D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.328201 1 Li s 29 0.328201 2 Li s + 10 0.210473 1 Li s 33 0.210473 2 Li s + 2 -0.103860 1 Li s 25 -0.103860 2 Li s + 1 -0.086688 1 Li s 24 -0.086688 2 Li s + 9 0.054768 1 Li pz 32 -0.054768 2 Li pz + + Vector 4 Occ=0.000000D+00 E=-5.283702D-02 + MO Center= 1.9D-12, -1.5D-12, -5.2D-12, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.035276 1 Li s 37 -1.035276 2 Li s + 6 0.301089 1 Li s 29 -0.301089 2 Li s + 13 -0.210879 1 Li pz 36 -0.210879 2 Li pz + 17 0.189627 1 Li pz 40 0.189627 2 Li pz + 10 0.171517 1 Li s 33 -0.171517 2 Li s + + Vector 5 Occ=0.000000D+00 E=-3.131272D-02 + MO Center= 6.9D-12, 3.4D-12, -2.3D-12, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.217212 1 Li px 30 0.217212 2 Li px + 11 0.203114 1 Li px 34 0.203114 2 Li px + 8 0.106215 1 Li py 31 0.106215 2 Li py + 3 0.104552 1 Li px 15 0.105042 1 Li px + 26 0.104552 2 Li px 38 0.105042 2 Li px + + Vector 6 Occ=0.000000D+00 E=-3.131272D-02 + MO Center= 9.6D-12, -2.0D-11, -8.4D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.217212 1 Li py 31 0.217212 2 Li py + 12 0.203114 1 Li py 35 0.203114 2 Li py + 7 -0.106215 1 Li px 30 -0.106215 2 Li px + 4 0.104552 1 Li py 16 0.105042 1 Li py + 27 0.104552 2 Li py 39 0.105042 2 Li py + + Vector 7 Occ=0.000000D+00 E=-2.318855D-02 + MO Center= -1.0D-12, 3.2D-12, -7.0D-11, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.304658 1 Li pz 36 -0.304658 2 Li pz + 14 -0.268766 1 Li s 37 -0.268766 2 Li s + 9 0.249174 1 Li pz 32 -0.249174 2 Li pz + 17 0.181627 1 Li pz 40 -0.181627 2 Li pz + 5 0.141848 1 Li pz 28 -0.141848 2 Li pz + + Vector 8 Occ=0.000000D+00 E= 2.536458D-03 + MO Center= 2.0D-10, -1.4D-10, -2.2D-10, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.800398 1 Li s 33 0.800398 2 Li s + 14 -0.781731 1 Li s 37 -0.781731 2 Li s + 17 -0.381080 1 Li pz 40 0.381080 2 Li pz + 13 -0.321820 1 Li pz 36 0.321820 2 Li pz + 9 -0.112087 1 Li pz 32 0.112087 2 Li pz + + Vector 9 Occ=0.000000D+00 E= 3.208487D-03 + MO Center= 1.9D-10, 5.9D-11, -8.5D-12, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.409040 1 Li px 38 -1.409040 2 Li px + 11 0.447492 1 Li px 34 -0.447492 2 Li px + 16 0.440906 1 Li py 39 -0.440906 2 Li py + 12 0.140026 1 Li py 35 -0.140026 2 Li py + 7 0.125796 1 Li px 30 -0.125796 2 Li px + + Vector 10 Occ=0.000000D+00 E= 3.208487D-03 + MO Center= 5.8D-11, -1.9D-10, -3.7D-11, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.409040 1 Li py 39 -1.409040 2 Li py + 12 0.447492 1 Li py 35 -0.447492 2 Li py + 15 -0.440906 1 Li px 38 0.440906 2 Li px + 11 -0.140026 1 Li px 34 0.140026 2 Li px + 8 0.125796 1 Li py 31 -0.125796 2 Li py + + Vector 11 Occ=0.000000D+00 E= 5.235330D-03 + MO Center= -2.2D-10, 1.1D-10, -2.4D-09, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.119226 1 Li s 37 -10.119226 2 Li s + 17 3.010494 1 Li pz 40 3.010494 2 Li pz + 10 0.693712 1 Li s 33 -0.693712 2 Li s + 6 0.165538 1 Li s 29 -0.165538 2 Li s + 13 0.110236 1 Li pz 36 0.110236 2 Li pz + + Vector 12 Occ=0.000000D+00 E= 9.106485D-03 + MO Center= -2.4D-10, 4.3D-11, -7.2D-11, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.606789 1 Li px 38 0.606789 2 Li px + 11 -0.282726 1 Li px 34 -0.282726 2 Li px + 7 -0.149096 1 Li px 30 -0.149096 2 Li px + 16 -0.109051 1 Li py 39 -0.109051 2 Li py + 3 -0.076293 1 Li px 26 -0.076293 2 Li px + + Vector 13 Occ=0.000000D+00 E= 9.106485D-03 + MO Center= 2.0D-11, 1.1D-10, 7.7D-11, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.606789 1 Li py 39 0.606789 2 Li py + 12 -0.282726 1 Li py 35 -0.282726 2 Li py + 8 -0.149096 1 Li py 31 -0.149096 2 Li py + 15 0.109051 1 Li px 38 0.109051 2 Li px + 4 -0.076293 1 Li py 27 -0.076293 2 Li py + + Vector 14 Occ=0.000000D+00 E= 1.356561D-02 + MO Center= 2.7D-12, -3.6D-12, 1.7D-09, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.719222 1 Li pz 40 -1.719222 2 Li pz + 14 -0.307063 1 Li s 37 -0.307063 2 Li s + 9 -0.163153 1 Li pz 32 0.163153 2 Li pz + 13 -0.141638 1 Li pz 36 0.141638 2 Li pz + 10 -0.098268 1 Li s 33 -0.098268 2 Li s + + Vector 15 Occ=0.000000D+00 E= 2.533976D-02 + MO Center= -8.8D-12, 1.5D-11, 8.8D-10, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 61.292367 1 Li s 37 -61.292367 2 Li s + 17 14.172265 1 Li pz 40 14.172265 2 Li pz + 13 0.828196 1 Li pz 36 0.828196 2 Li pz + 10 0.331608 1 Li s 33 -0.331608 2 Li s + 6 -0.057649 1 Li s 29 0.057649 2 Li s + + Vector 16 Occ=0.000000D+00 E= 3.022036D-02 + MO Center= -7.5D-12, 8.9D-12, 1.9D-11, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.656099 1 Li py 39 -1.656099 2 Li py + 15 -1.403978 1 Li px 38 1.403978 2 Li px + 12 -0.812400 1 Li py 35 0.812400 2 Li py + 11 0.688722 1 Li px 34 -0.688722 2 Li px + 8 -0.147913 1 Li py 31 0.147913 2 Li py + + Vector 17 Occ=0.000000D+00 E= 3.022036D-02 + MO Center= -1.0D-11, -8.6D-12, 1.4D-11, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.656099 1 Li px 38 -1.656099 2 Li px + 16 1.403978 1 Li py 39 -1.403978 2 Li py + 11 -0.812400 1 Li px 34 0.812400 2 Li px + 12 -0.688722 1 Li py 35 0.688722 2 Li py + 7 -0.147913 1 Li px 30 0.147913 2 Li px + + Vector 18 Occ=0.000000D+00 E= 5.497334D-02 + MO Center= -2.0D-12, 3.5D-12, -1.0D-10, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.636134 1 Li s 33 -8.636134 2 Li s + 14 -7.814808 1 Li s 37 7.814808 2 Li s + 13 4.719648 1 Li pz 36 4.719648 2 Li pz + 17 -2.366323 1 Li pz 40 -2.366323 2 Li pz + 9 -0.210744 1 Li pz 32 -0.210744 2 Li pz + + Vector 19 Occ=0.000000D+00 E= 7.572204D-02 + MO Center= -1.3D-12, -1.2D-12, 2.6D-10, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.561449 1 Li pz 36 -1.561449 2 Li pz + 17 -1.225917 1 Li pz 40 1.225917 2 Li pz + 9 -0.649958 1 Li pz 32 0.649958 2 Li pz + 6 -0.458638 1 Li s 29 -0.458638 2 Li s + 10 0.229080 1 Li s 33 0.229080 2 Li s + + Vector 20 Occ=0.000000D+00 E= 8.537526D-02 + MO Center= 2.2D-12, 6.5D-13, 2.0D-12, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.103556 1 Li px 34 1.103556 2 Li px + 7 -0.835506 1 Li px 30 -0.835506 2 Li px + 15 -0.433313 1 Li px 38 -0.433313 2 Li px + 12 0.321391 1 Li py 35 0.321391 2 Li py + 8 -0.243326 1 Li py 31 -0.243326 2 Li py + + Vector 21 Occ=0.000000D+00 E= 8.537526D-02 + MO Center= 1.9D-11, -6.4D-11, 3.4D-12, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.103556 1 Li py 35 1.103556 2 Li py + 8 -0.835506 1 Li py 31 -0.835506 2 Li py + 16 -0.433313 1 Li py 39 -0.433313 2 Li py + 11 -0.321391 1 Li px 34 -0.321391 2 Li px + 7 0.243326 1 Li px 30 0.243326 2 Li px + + Vector 22 Occ=0.000000D+00 E= 8.824127D-02 + MO Center= -2.3D-11, 6.6D-11, 1.8D-11, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.144128 1 Li s 33 2.144128 2 Li s + 6 -1.883511 1 Li s 29 -1.883511 2 Li s + 14 -0.697607 1 Li s 37 -0.697607 2 Li s + 9 0.356780 1 Li pz 32 -0.356780 2 Li pz + 13 -0.297547 1 Li pz 36 0.297547 2 Li pz + + Vector 23 Occ=0.000000D+00 E= 1.079499D-01 + MO Center= -1.2D-11, -3.9D-12, 5.3D-12, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.907747 1 Li px 34 -1.907747 2 Li px + 15 -1.234655 1 Li px 38 1.234655 2 Li px + 7 -1.091392 1 Li px 30 1.091392 2 Li px + 12 0.632148 1 Li py 35 -0.632148 2 Li py + 16 -0.409113 1 Li py 39 0.409113 2 Li py + + Vector 24 Occ=0.000000D+00 E= 1.079499D-01 + MO Center= 1.8D-11, -5.4D-11, -7.5D-14, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.907747 1 Li py 35 -1.907747 2 Li py + 16 -1.234655 1 Li py 39 1.234655 2 Li py + 8 -1.091392 1 Li py 31 1.091392 2 Li py + 11 -0.632148 1 Li px 34 0.632148 2 Li px + 15 0.409113 1 Li px 38 -0.409113 2 Li px + + Vector 25 Occ=0.000000D+00 E= 1.107228D-01 + MO Center= -7.3D-12, 5.8D-11, -3.2D-12, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.341026 1 Li s 37 -30.341026 2 Li s + 10 -7.707764 1 Li s 33 7.707764 2 Li s + 17 6.730489 1 Li pz 40 6.730489 2 Li pz + 13 -1.646758 1 Li pz 36 -1.646758 2 Li pz + 6 1.379338 1 Li s 29 -1.379338 2 Li s + + Vector 26 Occ=0.000000D+00 E= 1.851727D-01 + MO Center= 6.1D-14, 3.7D-13, 7.4D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -7.726785 1 Li s 37 7.726785 2 Li s + 10 7.443644 1 Li s 33 -7.443644 2 Li s + 13 3.545389 1 Li pz 36 3.545389 2 Li pz + 6 -2.553374 1 Li s 29 2.553374 2 Li s + 17 -1.971765 1 Li pz 40 -1.971765 2 Li pz + + Vector 27 Occ=0.000000D+00 E= 3.821555D-01 + MO Center= 7.4D-14, 4.1D-14, -8.7D-14, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.962084 1 Li pz 32 -0.962084 2 Li pz + 13 -0.896573 1 Li pz 36 0.896573 2 Li pz + 5 -0.677467 1 Li pz 28 0.677467 2 Li pz + 17 0.429800 1 Li pz 40 -0.429800 2 Li pz + 23 -0.409016 1 Li dzz 46 -0.409016 2 Li dzz + + Vector 28 Occ=0.000000D+00 E= 3.864492D-01 + MO Center= -5.7D-14, -3.4D-14, -9.1D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.962527 1 Li dxz 43 -0.962527 2 Li dxz + 22 0.526841 1 Li dyz 45 -0.526841 2 Li dyz + 7 -0.136896 1 Li px 30 -0.136896 2 Li px + 11 0.096365 1 Li px 34 0.096365 2 Li px + 8 -0.074930 1 Li py 31 -0.074930 2 Li py + + Vector 29 Occ=0.000000D+00 E= 3.864492D-01 + MO Center= 1.2D-14, -2.1D-14, -9.2D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.962527 1 Li dyz 45 -0.962527 2 Li dyz + 20 -0.526841 1 Li dxz 43 0.526841 2 Li dxz + 8 -0.136896 1 Li py 31 -0.136896 2 Li py + 12 0.096365 1 Li py 35 0.096365 2 Li py + 7 0.074930 1 Li px 30 0.074930 2 Li px + + Vector 30 Occ=0.000000D+00 E= 4.124082D-01 + MO Center= 5.3D-13, -9.8D-13, 1.8D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.997583 1 Li s 37 -6.997583 2 Li s + 9 -2.040752 1 Li pz 32 -2.040752 2 Li pz + 17 1.419193 1 Li pz 40 1.419193 2 Li pz + 13 1.118659 1 Li pz 36 1.118659 2 Li pz + 5 0.835164 1 Li pz 28 0.835164 2 Li pz + + Vector 31 Occ=0.000000D+00 E= 4.216853D-01 + MO Center= 8.4D-15, -8.4D-15, -2.1D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.189112 1 Li dxy 42 1.189112 2 Li dxy + + Vector 32 Occ=0.000000D+00 E= 4.216853D-01 + MO Center= 8.0D-15, -1.0D-14, 7.2D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.594556 1 Li dxx 21 -0.594556 1 Li dyy + 41 0.594556 2 Li dxx 44 -0.594556 2 Li dyy + + Vector 33 Occ=0.000000D+00 E= 4.350593D-01 + MO Center= -1.6D-13, -2.4D-13, -3.4D-10, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.836352 1 Li py 31 0.836352 2 Li py + 4 -0.746884 1 Li py 27 -0.746884 2 Li py + 7 0.571223 1 Li px 30 0.571223 2 Li px + 3 -0.510117 1 Li px 26 -0.510117 2 Li px + 12 -0.502762 1 Li py 35 -0.502762 2 Li py + + Vector 34 Occ=0.000000D+00 E= 4.350593D-01 + MO Center= 3.4D-13, -2.4D-13, -3.1D-11, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.836352 1 Li px 30 0.836352 2 Li px + 3 -0.746884 1 Li px 26 -0.746884 2 Li px + 8 -0.571223 1 Li py 31 -0.571223 2 Li py + 4 0.510117 1 Li py 27 0.510117 2 Li py + 11 -0.502762 1 Li px 34 -0.502762 2 Li px + + Vector 35 Occ=0.000000D+00 E= 4.368198D-01 + MO Center= 2.3D-13, 4.1D-13, 3.6D-10, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.136137 1 Li py 31 -1.136137 2 Li py + 12 -0.952649 1 Li py 35 0.952649 2 Li py + 4 -0.785495 1 Li py 27 0.785495 2 Li py + 7 0.636614 1 Li px 30 -0.636614 2 Li px + 11 -0.533800 1 Li px 34 0.533800 2 Li px + + Vector 36 Occ=0.000000D+00 E= 4.368198D-01 + MO Center= -7.9D-13, 4.4D-13, 1.3D-11, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.136137 1 Li px 30 -1.136137 2 Li px + 11 -0.952649 1 Li px 34 0.952649 2 Li px + 3 -0.785495 1 Li px 26 0.785495 2 Li px + 8 -0.636614 1 Li py 31 0.636614 2 Li py + 12 0.533800 1 Li py 35 -0.533800 2 Li py + + Vector 37 Occ=0.000000D+00 E= 4.849329D-01 + MO Center= 6.7D-15, -1.2D-14, 2.1D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.263786 1 Li dxy 42 -1.263786 2 Li dxy + + Vector 38 Occ=0.000000D+00 E= 4.849329D-01 + MO Center= 6.7D-15, -1.1D-14, -7.1D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.631893 1 Li dxx 21 -0.631893 1 Li dyy + 41 -0.631893 2 Li dxx 44 0.631893 2 Li dyy + + Vector 39 Occ=0.000000D+00 E= 5.625816D-01 + MO Center= -9.5D-14, 2.2D-13, 3.6D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.239602 1 Li s 29 1.239602 2 Li s + 10 -0.781670 1 Li s 33 -0.781670 2 Li s + 23 -0.775953 1 Li dzz 46 -0.775953 2 Li dzz + 9 -0.684437 1 Li pz 32 0.684437 2 Li pz + 5 0.669617 1 Li pz 28 -0.669617 2 Li pz + + Vector 40 Occ=0.000000D+00 E= 6.193943D-01 + MO Center= -3.4D-15, -6.5D-15, 3.1D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.105409 1 Li dxz 43 1.105409 2 Li dxz + 22 1.044145 1 Li dyz 45 1.044145 2 Li dyz + 7 0.372575 1 Li px 30 -0.372575 2 Li px + 8 0.351926 1 Li py 31 -0.351926 2 Li py + 11 -0.164406 1 Li px 34 0.164406 2 Li px + + Vector 41 Occ=0.000000D+00 E= 6.193943D-01 + MO Center= 1.9D-14, -2.1D-14, 2.3D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.105409 1 Li dyz 45 -1.105409 2 Li dyz + 20 1.044145 1 Li dxz 43 1.044145 2 Li dxz + 8 -0.372575 1 Li py 31 0.372575 2 Li py + 7 0.351926 1 Li px 30 -0.351926 2 Li px + 12 0.164406 1 Li py 35 -0.164406 2 Li py + + Vector 42 Occ=0.000000D+00 E= 7.642412D-01 + MO Center= -5.6D-14, 1.0D-13, 2.5D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.632884 1 Li s 37 -7.632884 2 Li s + 10 -2.236693 1 Li s 33 2.236693 2 Li s + 17 1.664576 1 Li pz 23 -1.668280 1 Li dzz + 40 1.664576 2 Li pz 46 1.668280 2 Li dzz + 9 -1.234874 1 Li pz 32 -1.234874 2 Li pz + + Vector 43 Occ=0.000000D+00 E= 8.239190D-01 + MO Center= -3.0D-13, 7.3D-13, 9.5D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.042357 1 Li s 29 5.042357 2 Li s + 10 -2.093251 1 Li s 33 -2.093251 2 Li s + 18 -1.675748 1 Li dxx 21 -1.675748 1 Li dyy + 41 -1.675748 2 Li dxx 44 -1.675748 2 Li dyy + 23 -1.337083 1 Li dzz 46 -1.337083 2 Li dzz + + Vector 44 Occ=0.000000D+00 E= 1.011505D+00 + MO Center= -1.8D-13, 3.6D-13, -1.2D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.059540 1 Li s 37 -15.059540 2 Li s + 10 -9.095144 1 Li s 33 9.095144 2 Li s + 6 8.111159 1 Li s 29 -8.111159 2 Li s + 17 3.435999 1 Li pz 40 3.435999 2 Li pz + 13 -2.950462 1 Li pz 36 -2.950462 2 Li pz + + Vector 45 Occ=0.000000D+00 E= 3.572926D+00 + MO Center= -1.2D-14, 5.4D-14, 7.4D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.617646 1 Li s 29 -1.617646 2 Li s + 2 1.525742 1 Li s 25 1.525742 2 Li s + 1 -1.221358 1 Li s 24 -1.221358 2 Li s + 10 0.832369 1 Li s 33 0.832369 2 Li s + 18 0.382686 1 Li dxx 21 0.382686 1 Li dyy + + Vector 46 Occ=0.000000D+00 E= 3.916747D+00 + MO Center= -6.3D-15, 4.3D-14, -5.5D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.281697 1 Li s 37 -9.281697 2 Li s + 10 -5.557407 1 Li s 33 5.557407 2 Li s + 6 4.061378 1 Li s 29 -4.061378 2 Li s + 17 2.141226 1 Li pz 40 2.141226 2 Li pz + 13 -1.937245 1 Li pz 36 -1.937245 2 Li pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 98.212688737367 0.000000000000 0.000000000000 + 0.000000000000 98.212688737367 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -3.000000 -3.000000 6.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -12.480284 -6.240142 -6.240142 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -12.480284 -6.240142 -6.240142 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -3.713554 -22.854359 -22.854359 41.995163 + + + Parallel integral file used 4 records with 0 large values + + + HESSIAN: the one electron contributions are done in 0.0s + + + HESSIAN: 2-el 1st deriv. term done in 0.1s + + + HESSIAN: 2-el 2nd deriv. term done in 0.6s + + stpr_wrt_fd_from_sq: overwrite of existing file:./li2freq.hess + stpr_wrt_fd_dipole: overwrite of existing file./li2freq.fd_ddipole + + HESSIAN: the two electron contributions are done in 3.2s + + NWChem CPHF Module + ------------------ + + + scftype = RHF + nclosed = 3 + nopen = 0 + variables = 129 + # of vectors = 6 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 60 + + + Integral file = ./li2freq.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 21 Max. records in file = 185262 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.216D+04 #integrals = 1.674D+05 #direct = 0.0% #cached =100.0% + + Grid integrated density: 5.999999999665 + Requested integration accuracy: 0.10E-13 + SCF residual: 1.601778129212148E-006 + + +Iterative solution of linear equations + No. of variables 129 + No. of equations 6 + Maximum subspace 60 + Iterations 50 + Convergence 1.0D-04 + Start time 6.7 + + + iter nsub residual time + ---- ------ -------- --------- + 1 6 2.34D-02 7.5 + 2 12 3.35D-03 8.4 + 3 18 7.16D-04 9.3 + 4 24 1.21D-04 10.1 + 5 30 1.40D-05 11.0 + + Parallel integral file used 4 records with 0 large values + + HESSIAN: the CPHF contributions are done + stpr_wrt_fd_from_sq: overwrite of existing file:./li2freq.hess + stpr_wrt_fd_dipole: overwrite of existing file./li2freq.fd_ddipole + + Derivative Dipole + + + + X vector of derivative dipole (au) [debye/angstrom] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] + + Y vector of derivative dipole (au) [debye/angstrom] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] + + Z vector of derivative dipole (au) [debye/angstrom] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0001] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0001] + + + HESSIAN: the Hessian is done + + + 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 + -------------------------------------------------------------------------- + Li 1 0.0000000D+00 0.0000000D+00 -2.6455990D+00 7.0160000D+00 + Li 2 0.0000000D+00 0.0000000D+00 2.6455990D+00 7.0160000D+00 + -------------------------------------------------------------------------- + + + + + ---------------------------------------------------- + MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) + ---------------------------------------------------- + + + 1 2 3 4 5 6 + ----- ----- ----- ----- ----- + 1 -1.82993D-05 + 2 -1.07351D-11 -1.82993D-05 + 3 6.49642D-12 -2.81106D-12 1.78174D+00 + 4 5.94414D-07 -1.30869D-12 3.59608D-13 -1.82994D-05 + 5 -1.30536D-12 5.94416D-07 -7.16204D-14 3.32215D-12 -1.82993D-05 + 6 2.30675D-13 2.46191D-13 -1.78445D+00 -6.41392D-12 2.98396D-12 1.78174D+00 + + + + ------------------------------------------------- + NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES + ------------------------------------------------- + (Frequencies expressed in cm-1) + + 1 2 3 4 5 6 + + Frequency -8.46 -0.71 -0.71 -0.68 -0.68 306.98 + + 1 -0.00000 -0.25311 -0.08486 0.24471 0.10670 -0.00000 + 2 0.00000 -0.08486 0.25311 0.10670 -0.24471 0.00000 + 3 0.26696 -0.00000 -0.00000 0.00000 -0.00000 -0.26696 + 4 0.00000 0.25311 0.08486 0.24470 0.10670 -0.00000 + 5 -0.00000 0.08486 -0.25311 0.10670 -0.24470 0.00000 + 6 0.26696 -0.00000 -0.00000 0.00000 0.00000 0.26696 + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Derivative Dipole Moments (debye/angs) + Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] + ------ ---------- || ------------------ ------------------ ----------------- + 1 -8.463 || -0.000 -0.000 -0.000 + 2 -0.707 || -0.000 0.000 -0.000 + 3 -0.707 || 0.000 -0.000 0.000 + 4 -0.684 || -0.000 -0.000 -0.000 + 5 -0.684 || -0.000 0.000 -0.000 + 6 306.978 || -0.000 0.000 -0.000 + ---------------------------------------------------------------------------- + + + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Infra Red Intensities + Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] + ------ ---------- || -------------- ----------------- ---------- ----------- + 1 -8.463 || 0.000000 0.000 0.000 59.356 + 2 -0.707 || 0.000000 0.000 0.000 0.000 + 3 -0.707 || 0.000000 0.000 0.000 0.000 + 4 -0.684 || 0.000000 0.000 0.000 0.322 + 5 -0.684 || 0.000000 0.000 0.000 0.322 + 6 306.978 || 0.000000 0.000 0.000 0.000 + ---------------------------------------------------------------------------- + + + + + + Vibrational analysis via the FX method + --- with translations and rotations projected out --- + --- via the Eckart algorithm --- + Dependent rotation vector no. 3 + found in ECKART; assuming linear geometry + Projected Nuclear Hessian trans-rot subspace norm:1.2037D-35 + (should be close to zero!) + + -------------------------------------------------------- + MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) + -------------------------------------------------------- + + + 1 2 3 4 5 6 + ----- ----- ----- ----- ----- + 1 0.00000D+00 + 2 1.79900D-27 0.00000D+00 + 3 8.99499D-28 4.49750D-28 1.78310D+00 + 4 0.00000D+00 2.24875D-28 8.99499D-28 0.00000D+00 + 5 0.00000D+00 0.00000D+00 4.49750D-28 -4.49750D-28 0.00000D+00 + 6 -8.71390D-28 -4.77859D-28 -1.78310D+00 0.00000D+00 -4.49750D-28 1.78310D+00 + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 98.212688737367 0.000000000000 0.000000000000 + 0.000000000000 98.212688737367 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Rotational Constants + -------------------- + A= 0.000000 cm-1 ( 0.000000 K) + B= 0.612957 cm-1 ( 0.881889 K) + C= 0.612957 cm-1 ( 0.881889 K) + + + Temperature = 298.15K + frequency scaling parameter = 1.0000 + + + Linear Molecule + + Zero-Point correction to Energy = 0.439 kcal/mol ( 0.000699 au) + Thermal correction to Energy = 2.177 kcal/mol ( 0.003470 au) + Thermal correction to Enthalpy = 2.769 kcal/mol ( 0.004413 au) + + Total Entropy = 47.404 cal/mol-K + - Translational = 33.849 cal/mol-K (mol. weight = 14.0320) + - Rotational = 12.176 cal/mol-K (symmetry # = 2) + - Vibrational = 1.378 cal/mol-K + + Cv (constant volume heat capacity) = 6.625 cal/mol-K + - Translational = 2.979 cal/mol-K + - Rotational = 1.986 cal/mol-K + - Vibrational = 1.660 cal/mol-K + + + + ------------------------------------------------- + NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES + ------------------------------------------------- + (Projected Frequencies expressed in cm-1) + + 1 2 3 4 5 6 + + P.Frequency -0.00 0.00 0.00 0.00 0.00 306.98 + + 1 0.00000 0.37753 0.00000 0.00000 0.00000 0.00000 + 2 0.00000 0.00000 0.37753 0.00000 0.00000 0.00000 + 3 0.26696 0.00000 0.00000 0.00000 0.00000 -0.26696 + 4 0.00000 0.00000 0.00000 0.37753 0.00000 0.00000 + 5 0.00000 0.00000 0.00000 0.00000 0.37753 0.00000 + 6 0.26696 0.00000 0.00000 0.00000 0.00000 0.26696 + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) + Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] + ------ ---------- || ------------------ ------------------ ----------------- + 1 -0.000 || -0.000 -0.000 -0.000 + 2 0.000 || -0.000 -0.000 -0.000 + 3 0.000 || -0.000 -0.000 -0.000 + 4 0.000 || -0.000 -0.000 -0.000 + 5 0.000 || -0.000 -0.000 0.000 + 6 306.978 || -0.000 0.000 -0.000 + ---------------------------------------------------------------------------- + + + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Projected Infra Red Intensities + Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] + ------ ---------- || -------------- ----------------- ---------- ----------- + 1 -0.000 || 0.000000 0.000 0.000 59.356 + 2 0.000 || 0.000000 0.000 0.000 0.161 + 3 0.000 || 0.000000 0.000 0.000 0.161 + 4 0.000 || 0.000000 0.000 0.000 0.161 + 5 0.000 || 0.000000 0.000 0.000 0.161 + 6 306.978 || 0.000000 0.000 0.000 0.000 + ---------------------------------------------------------------------------- + + + + vib:animation F + + Task times cpu: 8.9s wall: 8.9s + + + 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: 1299 1260 2.11e+05 3.47e+04 7.34e+04 152 0 6610 +number of processes/call -2.05e+13 -2.04e+14 8.96e+13 0.00e+00 0.00e+00 +bytes total: 5.53e+08 2.58e+07 2.67e+08 1.03e+03 0.00e+00 5.29e+04 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 842656 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 62 + current total bytes 0 0 + maximum total bytes 21457680 82962920 + maximum total K-bytes 21458 82963 + maximum total M-bytes 22 83 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, 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. J. 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, 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: 11.0s wall: 11.0s