From e62e7a4fbeaa70dd3cae7792f9063eb62884ffeb Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Wed, 28 Sep 2016 22:54:11 +0000 Subject: [PATCH] new test case --- QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.nw | 127 + QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.out | 2796 ++++++++++++++++++ 2 files changed, 2923 insertions(+) create mode 100644 QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.nw create mode 100644 QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.out diff --git a/QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.nw b/QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.nw new file mode 100644 index 0000000000..1458477cf0 --- /dev/null +++ b/QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.nw @@ -0,0 +1,127 @@ +echo + +start au-sarc-zora-mp + +geometry noautoz units angstrom + Au 0.00000000 0.00000000 0.000000 +end + +basis spherical +#BASIS SET: (22s,15p,11d,6f) -> [17s,11p,8d,3f] +Au S + 1733435.947505000 0.0590807322 + 770415.9766690000 -0.0134645875 + 342407.1007420000 0.1266921940 + 152180.9336630000 0.0917367275 + 67635.9705170000 0.3301931428 + 30060.4313410000 0.5348469165 +Au S + 13360.1917070000 1.0000000 +Au S + 5937.8629810000 1.0000000 +Au S + 2639.0502140000 1.0000000 +Au S + 1172.9112060000 1.0000000 +Au S + 521.2938690000 1.0000000 +Au S + 231.6861640000 1.0000000 +Au S + 102.9716290000 1.0000000 +Au S + 45.7651680000 1.0000000 +Au S + 20.3400750000 1.0000000 +Au S + 9.0400330000 1.0000000 +Au S + 4.0177930000 1.0000000 +Au S + 1.7856860000 1.0000000 +Au S + 0.7936380000 1.0000000 +Au S + 0.3527280000 1.0000000 +Au S + 0.1567680000 1.0000000 +Au S + 0.0696750000 1.0000000 +Au P + 24294.8435030000 0.0115872041 + 9717.9374010000 0.0172539241 + 3887.1749600000 0.0814517242 + 1554.8699840000 0.2530078514 + 621.9479940000 0.7393090162 +Au P + 248.7791970000 1.0000000 +Au P + 99.5116790000 1.0000000 +Au P + 39.8046720000 1.0000000 +Au P + 15.9218690000 1.0000000 +Au P + 6.3687470000 1.0000000 +Au P + 2.5474990000 1.0000000 +Au P + 1.0190000000 1.0000000 +Au P + 0.4076000000 1.0000000 +Au P + 0.1630400000 1.0000000 +Au P + 0.0652160000 1.0000000 +Au D + 1869.1275770000 0.0077089561 + 679.6827550000 0.0438603813 + 247.1573660000 0.2453386745 + 89.8754060000 0.8060134198 +Au D + 32.6819660000 1.0000000 +Au D + 11.8843510000 1.0000000 +Au D + 4.3215820000 1.0000000 +Au D + 1.5714840000 1.0000000 +Au D + 0.5714490000 1.0000000 +Au D + 0.2078000000 1.0000000 +Au D + 0.0755630000 1.0000000 +Au F + 90.8433260000 0.0605345523 + 30.2811090000 0.2901111191 + 10.0937030000 0.5690283920 + 3.3645680000 0.3777374345 +Au F + 1.1215230000 1.0000000 +Au F + 0.3738410000 1.0000000 +end + +set dft:no_prune T +set dft:job_grid_acc 1d-20 +set dft:tol_rho 1d-30 + +dft + mult 2 + grid lebedev Au 350 10 + xc b3lyp + maxiter 100 +end + +driver + maxiter 100 +end + +relativistic + zora on + zora:cutoff 1d-30 +# use model potential modbas.4c + modelpotential 1 +end +task dft diff --git a/QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.out b/QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.out new file mode 100644 index 0000000000..e68d635c4e --- /dev/null +++ b/QA/tests/au-sarc-zora-mp/au-sarc-zora-mp.out @@ -0,0 +1,2796 @@ + argument 1 = au-sarc-zora-mp.nw + + + +============================== echo of input deck ============================== +echo + +start au-sarc-zora-mp + +geometry noautoz units angstrom + Au 0.00000000 0.00000000 0.000000 +end + +basis spherical +#BASIS SET: (22s,15p,11d,6f) -> [17s,11p,8d,3f] +Au S + 1733435.947505000 0.0590807322 + 770415.9766690000 -0.0134645875 + 342407.1007420000 0.1266921940 + 152180.9336630000 0.0917367275 + 67635.9705170000 0.3301931428 + 30060.4313410000 0.5348469165 +Au S + 13360.1917070000 1.0000000 +Au S + 5937.8629810000 1.0000000 +Au S + 2639.0502140000 1.0000000 +Au S + 1172.9112060000 1.0000000 +Au S + 521.2938690000 1.0000000 +Au S + 231.6861640000 1.0000000 +Au S + 102.9716290000 1.0000000 +Au S + 45.7651680000 1.0000000 +Au S + 20.3400750000 1.0000000 +Au S + 9.0400330000 1.0000000 +Au S + 4.0177930000 1.0000000 +Au S + 1.7856860000 1.0000000 +Au S + 0.7936380000 1.0000000 +Au S + 0.3527280000 1.0000000 +Au S + 0.1567680000 1.0000000 +Au S + 0.0696750000 1.0000000 +Au P + 24294.8435030000 0.0115872041 + 9717.9374010000 0.0172539241 + 3887.1749600000 0.0814517242 + 1554.8699840000 0.2530078514 + 621.9479940000 0.7393090162 +Au P + 248.7791970000 1.0000000 +Au P + 99.5116790000 1.0000000 +Au P + 39.8046720000 1.0000000 +Au P + 15.9218690000 1.0000000 +Au P + 6.3687470000 1.0000000 +Au P + 2.5474990000 1.0000000 +Au P + 1.0190000000 1.0000000 +Au P + 0.4076000000 1.0000000 +Au P + 0.1630400000 1.0000000 +Au P + 0.0652160000 1.0000000 +Au D + 1869.1275770000 0.0077089561 + 679.6827550000 0.0438603813 + 247.1573660000 0.2453386745 + 89.8754060000 0.8060134198 +Au D + 32.6819660000 1.0000000 +Au D + 11.8843510000 1.0000000 +Au D + 4.3215820000 1.0000000 +Au D + 1.5714840000 1.0000000 +Au D + 0.5714490000 1.0000000 +Au D + 0.2078000000 1.0000000 +Au D + 0.0755630000 1.0000000 +Au F + 90.8433260000 0.0605345523 + 30.2811090000 0.2901111191 + 10.0937030000 0.5690283920 + 3.3645680000 0.3777374345 +Au F + 1.1215230000 1.0000000 +Au F + 0.3738410000 1.0000000 +end + +set dft:no_prune T +set dft:job_grid_acc 1d-20 +set dft:tol_rho 1d-30 + +dft + mult 2 + grid lebedev Au 350 10 + xc b3lyp + maxiter 100 +end + +driver + maxiter 100 +end + +relativistic + zora on + zora:cutoff 1d-30 +# use model potential modbas.4c + modelpotential 1 +end +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = kohn + program = ../../../bin/LINUX64/nwchem + date = Wed Sep 28 15:43:07 2016 + + compiled = Wed_Sep_28_15:41:19_2016 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 28547 + ga revision = 10719 + input = au-sarc-zora-mp.nw + prefix = au-sarc-zora-mp. + data base = ./au-sarc-zora-mp.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 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) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Au 79.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + Au 196.966600 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + geometry + Au 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (spherical) + ----- + Au (Gold) + --------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.73343595E+06 0.059081 + 1 S 7.70415977E+05 -0.013465 + 1 S 3.42407101E+05 0.126692 + 1 S 1.52180934E+05 0.091737 + 1 S 6.76359705E+04 0.330193 + 1 S 3.00604313E+04 0.534847 + + 2 S 1.33601917E+04 1.000000 + + 3 S 5.93786298E+03 1.000000 + + 4 S 2.63905021E+03 1.000000 + + 5 S 1.17291121E+03 1.000000 + + 6 S 5.21293869E+02 1.000000 + + 7 S 2.31686164E+02 1.000000 + + 8 S 1.02971629E+02 1.000000 + + 9 S 4.57651680E+01 1.000000 + + 10 S 2.03400750E+01 1.000000 + + 11 S 9.04003300E+00 1.000000 + + 12 S 4.01779300E+00 1.000000 + + 13 S 1.78568600E+00 1.000000 + + 14 S 7.93638000E-01 1.000000 + + 15 S 3.52728000E-01 1.000000 + + 16 S 1.56768000E-01 1.000000 + + 17 S 6.96750000E-02 1.000000 + + 18 P 2.42948435E+04 0.011587 + 18 P 9.71793740E+03 0.017254 + 18 P 3.88717496E+03 0.081452 + 18 P 1.55486998E+03 0.253008 + 18 P 6.21947994E+02 0.739309 + + 19 P 2.48779197E+02 1.000000 + + 20 P 9.95116790E+01 1.000000 + + 21 P 3.98046720E+01 1.000000 + + 22 P 1.59218690E+01 1.000000 + + 23 P 6.36874700E+00 1.000000 + + 24 P 2.54749900E+00 1.000000 + + 25 P 1.01900000E+00 1.000000 + + 26 P 4.07600000E-01 1.000000 + + 27 P 1.63040000E-01 1.000000 + + 28 P 6.52160000E-02 1.000000 + + 29 D 1.86912758E+03 0.007709 + 29 D 6.79682755E+02 0.043860 + 29 D 2.47157366E+02 0.245339 + 29 D 8.98754060E+01 0.806013 + + 30 D 3.26819660E+01 1.000000 + + 31 D 1.18843510E+01 1.000000 + + 32 D 4.32158200E+00 1.000000 + + 33 D 1.57148400E+00 1.000000 + + 34 D 5.71449000E-01 1.000000 + + 35 D 2.07800000E-01 1.000000 + + 36 D 7.55630000E-02 1.000000 + + 37 F 9.08433260E+01 0.060535 + 37 F 3.02811090E+01 0.290111 + 37 F 1.00937030E+01 0.569028 + 37 F 3.36456800E+00 0.377737 + + 38 F 1.12152300E+00 1.000000 + + 39 F 3.73841000E-01 1.000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Au user specified 39 111 17s11p8d3f + + + + Using Relativistic Model Potential Approach + C. van Wullen, J. Chem. Phys. 109, 392 (1998) + C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) + + Reading model potential file: + /home/niri/nwchem/nwchem-trunk/src/basis/libraries/rel-modelpotentials/modbas.4c + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Au user specified 39 111 17s11p8d3f + + + Caching 1-el integrals + IANGQUAD = 0 + IANGQUAD must be in the range: 1- 29 ; resetting. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 79 + Alpha electrons : 40 + Beta electrons : 39 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 111 + number of shells: 39 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Au 1.35 350 11.0 266 + Grid pruning is: off + Number of quadrature shells: 350 + 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 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-30 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -17843.52114672 + + Read atomic ZORA corrections from ./au-sarc-zora-mp.zora_sf + + dft_zora_read: failed to open./au-sarc-zora-mp.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + + Grid_pts file = ./au-sarc-zora-mp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 10 Max. recs in file = 1095861 + + Grid integrated density: 78.999999999999 + Requested integration accuracy: 0.10E-19 + + Wrote atomic ZORA corrections to ./au-sarc-zora-mp.zora_sf + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -17843.52114672 + + Non-variational initial energy + ------------------------------ + + Total energy = -17843.246984 + 1-e energy = -24647.231214 + 2-e energy = 6803.984231 + HOMO = -0.252431 + LUMO = 0.065626 + + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 + + Integral file = ./au-sarc-zora-mp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 152 Max. records in file = 205488 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.986D+05 #integrals = 1.980D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 3 moved= 10 time= 0.0 + + Grid integrated density: 78.999999999997 + Requested integration accuracy: 0.10E-19 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 3.02 3018974 + Stack Space remaining (MW): 13.08 13081492 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -19076.5226342517 -1.91D+04 3.88D-02 1.24D+07 5.9 + 3.66D-02 1.24D+07 + Grid integrated density: 78.999999999985 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 2 -19657.0423410920 -5.81D+02 1.04D-02 5.17D+02 6.8 + 9.78D-03 5.17D+02 + Grid integrated density: 78.999999999985 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 3 -19657.6551087315 -6.13D-01 1.59D-02 2.85D+01 7.7 + 1.11D-02 2.85D+01 + Grid integrated density: 78.999999999985 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 4 -19657.7848176725 -1.30D-01 1.15D-02 9.90D+00 8.6 + 7.19D-03 9.71D+00 + Grid integrated density: 78.999999999985 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 5 -19658.6632667153 -8.78D-01 2.95D-03 3.67D-01 9.5 + 1.85D-03 3.57D-01 + Grid integrated density: 78.999999999985 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 6 -19658.7255212482 -6.23D-02 1.05D-03 1.85D-02 10.3 + 4.16D-04 1.71D-02 + Grid integrated density: 78.999999999985 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 7 -19658.7303926736 -4.87D-03 5.21D-05 1.76D-04 11.2 + 4.19D-05 1.65D-04 + Grid integrated density: 79.000000000000 + Requested integration accuracy: 0.10E-19 + Resetting Diis + d= 0,ls=0.0,diis 8 -19658.7304496852 -5.70D-05 7.47D-06 2.59D-07 12.1 + 2.83D-06 2.64D-07 + Grid integrated density: 79.000000000000 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 9 -19658.7304497962 -1.11D-07 2.43D-06 7.42D-09 13.0 + 5.36D-07 6.77D-09 +(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) + + + Total DFT energy = -19658.730449796156 + One electron energy = -26694.285385430740 + Coulomb energy = 7403.410139608343 + Exchange-Corr. energy = -367.855203973757 + Nuclear repulsion energy = 0.000000000000 + + Scaling correction = 671.418623818579 + + Numeric. integr. density = 79.000000000000 + + Total iterative time = 9.8s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-2.961352D+03 + MO Center= -1.0D-20, 7.8D-21, -6.2D-21, r^2= 9.3D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.327269 1 Au s 5 0.317505 1 Au s + 3 0.204194 1 Au s 6 0.117559 1 Au s + 2 0.113541 1 Au s 1 0.094532 1 Au s + + Vector 2 Occ=1.000000D+00 E=-5.238285D+02 + MO Center= -7.4D-16, 7.8D-17, 4.6D-16, r^2= 1.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.545827 1 Au s 8 0.537603 1 Au s + 5 -0.196589 1 Au s 4 -0.156381 1 Au s + 3 -0.080980 1 Au s 9 0.048275 1 Au s + 2 -0.043640 1 Au s 1 -0.033249 1 Au s + + Vector 3 Occ=1.000000D+00 E=-4.531754D+02 + MO Center= 2.8D-16, 3.3D-16, 6.3D-18, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.370254 1 Au py 21 0.311954 1 Au px + 19 0.287397 1 Au py 18 0.242143 1 Au px + 25 0.217167 1 Au py 24 0.182972 1 Au px + + Vector 4 Occ=1.000000D+00 E=-4.531754D+02 + MO Center= 4.8D-16, -4.2D-16, 5.3D-18, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.370265 1 Au px 22 -0.311947 1 Au py + 18 0.287405 1 Au px 19 -0.242138 1 Au py + 24 0.217174 1 Au px 25 -0.182968 1 Au py + + Vector 5 Occ=1.000000D+00 E=-4.531754D+02 + MO Center= 8.9D-18, -5.9D-18, -5.0D-16, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.484148 1 Au pz 20 0.375803 1 Au pz + 26 0.283970 1 Au pz + + Vector 6 Occ=1.000000D+00 E=-1.242970D+02 + MO Center= -9.3D-17, -4.0D-16, 1.2D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.790181 1 Au s 9 0.651554 1 Au s + 8 -0.638918 1 Au s 7 -0.446202 1 Au s + 5 0.102028 1 Au s 4 0.077123 1 Au s + 3 0.038848 1 Au s 12 0.035146 1 Au s + + Vector 7 Occ=1.000000D+00 E=-1.036901D+02 + MO Center= -2.4D-17, -6.6D-17, -1.2D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.752427 1 Au pz 32 0.304601 1 Au pz + 23 -0.300808 1 Au pz 20 -0.202991 1 Au pz + 26 0.045322 1 Au pz + + Vector 8 Occ=1.000000D+00 E=-1.036901D+02 + MO Center= -4.9D-17, 1.4D-16, 5.4D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.621367 1 Au px 28 -0.424324 1 Au py + 30 0.251545 1 Au px 21 -0.248412 1 Au px + 31 -0.171777 1 Au py 22 0.169638 1 Au py + 18 -0.167633 1 Au px 19 0.114475 1 Au py + 24 0.037428 1 Au px 25 -0.025559 1 Au py + + Vector 9 Occ=1.000000D+00 E=-1.036901D+02 + MO Center= 3.1D-16, 2.3D-16, 9.4D-18, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.621367 1 Au py 27 0.424328 1 Au px + 31 0.251544 1 Au py 22 -0.248412 1 Au py + 30 0.171778 1 Au px 21 -0.169639 1 Au px + 19 -0.167633 1 Au py 18 -0.114476 1 Au px + 25 0.037428 1 Au py 24 0.025559 1 Au px + + Vector 10 Occ=1.000000D+00 E=-8.166299D+01 + MO Center= -1.1D-16, -4.3D-17, -5.3D-18, r^2= 9.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.584790 1 Au d 0 58 0.503277 1 Au d 0 + 63 0.068066 1 Au d 0 + + Vector 11 Occ=1.000000D+00 E=-8.166299D+01 + MO Center= -1.2D-16, 2.1D-17, -1.4D-17, r^2= 9.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.582931 1 Au d 2 60 0.501678 1 Au d 2 + 65 0.067850 1 Au d 2 52 -0.036938 1 Au d -1 + 57 -0.031790 1 Au d -1 + + Vector 12 Occ=1.000000D+00 E=-8.166299D+01 + MO Center= 1.3D-17, 3.8D-17, 1.1D-17, r^2= 9.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.484788 1 Au d -1 57 0.417215 1 Au d -1 + 51 0.303853 1 Au d -2 56 0.261499 1 Au d -2 + 54 -0.119155 1 Au d 1 59 -0.102546 1 Au d 1 + 62 0.056426 1 Au d -1 61 0.035367 1 Au d -2 + + Vector 13 Occ=1.000000D+00 E=-8.166299D+01 + MO Center= -5.5D-18, -1.5D-17, -6.4D-17, r^2= 9.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.527849 1 Au d 1 59 0.454273 1 Au d 1 + 52 0.213270 1 Au d -1 57 0.183542 1 Au d -1 + 51 -0.133653 1 Au d -2 56 -0.115024 1 Au d -2 + 64 0.061438 1 Au d 1 + + Vector 14 Occ=1.000000D+00 E=-8.166299D+01 + MO Center= 6.0D-18, 2.0D-17, 5.3D-18, r^2= 9.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.480837 1 Au d -2 56 0.413814 1 Au d -2 + 52 -0.245212 1 Au d -1 54 0.221243 1 Au d 1 + 57 -0.211033 1 Au d -1 59 0.190405 1 Au d 1 + 61 0.055967 1 Au d -2 55 -0.041395 1 Au d 2 + 60 -0.035625 1 Au d 2 62 -0.028541 1 Au d -1 + + Vector 15 Occ=1.000000D+00 E=-2.728017D+01 + MO Center= 2.3D-17, 7.1D-17, 1.5D-17, r^2= 5.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -1.038204 1 Au s 10 1.008983 1 Au s + 9 0.674789 1 Au s 12 -0.631518 1 Au s + 8 -0.431678 1 Au s 7 -0.249840 1 Au s + 5 0.053340 1 Au s 4 0.038751 1 Au s + + Vector 16 Occ=1.000000D+00 E=-2.047583D+01 + MO Center= -1.9D-16, -3.0D-16, 1.4D-16, r^2= 6.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.785178 1 Au py 28 -0.560296 1 Au py + 33 0.402886 1 Au px 27 -0.287496 1 Au px + 31 0.148514 1 Au py 22 0.138730 1 Au py + 37 0.094737 1 Au py 19 0.091226 1 Au py + 30 0.076205 1 Au px 21 0.071184 1 Au px + + Vector 17 Occ=1.000000D+00 E=-2.047583D+01 + MO Center= -3.2D-16, -2.0D-16, 6.7D-17, r^2= 6.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.784813 1 Au px 27 -0.560036 1 Au px + 34 -0.402740 1 Au py 28 0.287392 1 Au py + 30 0.148445 1 Au px 21 0.138665 1 Au px + 36 0.094693 1 Au px 18 0.091184 1 Au px + 31 -0.076177 1 Au py 22 -0.071159 1 Au py + + Vector 18 Occ=1.000000D+00 E=-2.047583D+01 + MO Center= 1.5D-16, 7.9D-17, -7.1D-17, r^2= 6.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.882117 1 Au pz 29 -0.629471 1 Au pz + 32 0.166850 1 Au pz 23 0.155858 1 Au pz + 38 0.106433 1 Au pz 20 0.102489 1 Au pz + 26 -0.059223 1 Au pz + + Vector 19 Occ=1.000000D+00 E=-1.228787D+01 + MO Center= -2.2D-16, 2.2D-16, 8.7D-17, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.538121 1 Au d -2 66 0.424967 1 Au d -2 + 65 -0.276900 1 Au d 2 51 -0.271421 1 Au d -2 + 70 -0.218674 1 Au d 2 55 0.139664 1 Au d 2 + 62 0.131958 1 Au d -1 56 -0.118272 1 Au d -2 + 67 0.104210 1 Au d -1 63 -0.082042 1 Au d 0 + + Vector 20 Occ=1.000000D+00 E=-1.228787D+01 + MO Center= 1.0D-16, -1.8D-16, 9.2D-17, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.608534 1 Au d 0 68 0.480573 1 Au d 0 + 53 -0.306936 1 Au d 0 58 -0.133747 1 Au d 0 + 64 0.108596 1 Au d 1 61 0.095450 1 Au d -2 + 69 0.085761 1 Au d 1 66 0.075379 1 Au d -2 + 54 -0.054775 1 Au d 1 51 -0.048144 1 Au d -2 + + Vector 21 Occ=1.000000D+00 E=-1.228787D+01 + MO Center= 2.0D-16, 1.6D-16, -7.9D-17, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.487138 1 Au d 2 70 0.384704 1 Au d 2 + 62 0.316278 1 Au d -1 67 0.249772 1 Au d -1 + 55 -0.245706 1 Au d 2 61 0.174197 1 Au d -2 + 52 -0.159526 1 Au d -1 64 0.146540 1 Au d 1 + 66 0.137567 1 Au d -2 69 0.115726 1 Au d 1 + + Vector 22 Occ=1.000000D+00 E=-1.228787D+01 + MO Center= 1.6D-16, -1.4D-16, -3.0D-16, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.497728 1 Au d -1 67 0.393067 1 Au d -1 + 64 -0.259424 1 Au d 1 52 -0.251047 1 Au d -1 + 61 -0.208350 1 Au d -2 69 -0.204873 1 Au d 1 + 66 -0.164539 1 Au d -2 65 -0.163142 1 Au d 2 + 54 0.130850 1 Au d 1 70 -0.128837 1 Au d 2 + + Vector 23 Occ=1.000000D+00 E=-1.228787D+01 + MO Center= -1.9D-16, 2.3D-16, 1.9D-16, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.538353 1 Au d 1 69 0.425150 1 Au d 1 + 54 -0.271538 1 Au d 1 65 -0.225011 1 Au d 2 + 70 -0.177696 1 Au d 2 62 0.161547 1 Au d -1 + 61 -0.137264 1 Au d -2 67 0.127577 1 Au d -1 + 59 -0.118323 1 Au d 1 55 0.113492 1 Au d 2 + + Vector 24 Occ=1.000000D+00 E=-4.135048D+00 + MO Center= 3.5D-17, 2.6D-16, 2.9D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.941596 1 Au s 11 0.889682 1 Au s + 12 0.791184 1 Au s 14 -0.620491 1 Au s + 10 -0.593247 1 Au s 9 -0.348526 1 Au s + 8 0.204081 1 Au s 7 0.114533 1 Au s + 15 -0.040256 1 Au s + + Vector 25 Occ=1.000000D+00 E=-3.169442D+00 + MO Center= -1.4D-16, -1.3D-16, -1.0D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.964850 1 Au f -2 96 0.169993 1 Au f 2 + 99 0.068359 1 Au f -2 + + Vector 26 Occ=1.000000D+00 E=-3.169442D+00 + MO Center= -2.0D-16, 2.1D-16, -7.4D-18, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.691127 1 Au f 3 95 0.681023 1 Au f 1 + 93 0.110820 1 Au f -1 91 0.077773 1 Au f -3 + 104 0.048966 1 Au f 3 102 0.048250 1 Au f 1 + + Vector 27 Occ=1.000000D+00 E=-3.169442D+00 + MO Center= -6.6D-17, 7.6D-17, 4.6D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.979263 1 Au f 0 101 0.069381 1 Au f 0 + 95 0.026348 1 Au f 1 + + Vector 28 Occ=1.000000D+00 E=-3.169442D+00 + MO Center= -5.2D-17, 1.6D-16, -4.1D-18, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.839371 1 Au f -3 93 0.431153 1 Au f -1 + 97 -0.185595 1 Au f 3 96 -0.182603 1 Au f 2 + 98 0.059469 1 Au f -3 92 0.033746 1 Au f -2 + 100 0.030547 1 Au f -1 + + Vector 29 Occ=1.000000D+00 E=-3.169442D+00 + MO Center= -8.3D-17, -1.7D-16, -7.2D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.733186 1 Au f -1 95 -0.441540 1 Au f 1 + 97 0.344734 1 Au f 3 91 -0.238589 1 Au f -3 + 96 0.222582 1 Au f 2 100 0.051946 1 Au f -1 + 92 -0.041830 1 Au f -2 102 -0.031283 1 Au f 1 + + Vector 30 Occ=1.000000D+00 E=-3.169442D+00 + MO Center= -6.5D-17, 3.6D-16, -1.3D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.515628 1 Au f 3 95 0.493807 1 Au f 1 + 93 0.472898 1 Au f -1 91 -0.419519 1 Au f -3 + 96 -0.220785 1 Au f 2 92 0.037010 1 Au f -2 + 104 -0.036532 1 Au f 3 102 0.034986 1 Au f 1 + 100 0.033505 1 Au f -1 98 -0.029723 1 Au f -3 + + Vector 31 Occ=1.000000D+00 E=-3.169442D+00 + MO Center= 5.9D-17, 5.4D-17, 4.9D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.894046 1 Au f 2 97 -0.250672 1 Au f 3 + 95 0.236797 1 Au f 1 92 -0.157014 1 Au f -2 + 91 0.127820 1 Au f -3 103 0.063343 1 Au f 2 + + Vector 32 Occ=1.000000D+00 E=-2.312180D+00 + MO Center= 7.2D-16, -2.4D-15, -7.6D-16, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 -0.528164 1 Au py 39 0.500965 1 Au px + 34 0.451203 1 Au py 33 -0.427968 1 Au px + 37 -0.263696 1 Au py 36 0.250116 1 Au px + 28 -0.207416 1 Au py 27 0.196734 1 Au px + 43 -0.117578 1 Au py 42 0.111523 1 Au px + + Vector 33 Occ=1.000000D+00 E=-2.312180D+00 + MO Center= -4.8D-16, -1.5D-15, -8.8D-17, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.727957 1 Au pz 35 -0.621884 1 Au pz + 38 0.363446 1 Au pz 29 0.285877 1 Au pz + 44 0.162055 1 Au pz 32 -0.131259 1 Au pz + 23 -0.064403 1 Au pz 20 -0.042008 1 Au pz + 26 0.028492 1 Au pz + + Vector 34 Occ=1.000000D+00 E=-2.312180D+00 + MO Center= 8.6D-16, 3.5D-15, -5.1D-16, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.528463 1 Au px 40 0.501297 1 Au py + 33 -0.451459 1 Au px 34 -0.428251 1 Au py + 36 0.263845 1 Au px 37 0.250282 1 Au py + 27 0.207533 1 Au px 28 0.196865 1 Au py + 42 0.117645 1 Au px 43 0.111597 1 Au py + + Vector 35 Occ=1.000000D+00 E=-3.025010D-01 + MO Center= -4.4D-15, -2.8D-16, 1.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.493133 1 Au d 0 73 0.439947 1 Au d 0 + 83 0.265120 1 Au d 0 63 -0.234845 1 Au d 0 + 68 -0.096620 1 Au d 0 53 0.093260 1 Au d 0 + 88 0.054428 1 Au d 0 58 0.032502 1 Au d 0 + + Vector 36 Occ=1.000000D+00 E=-3.025010D-01 + MO Center= 3.6D-16, -3.1D-15, 8.2D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.492730 1 Au d 2 75 0.439588 1 Au d 2 + 85 0.264904 1 Au d 2 65 -0.234653 1 Au d 2 + 70 -0.096541 1 Au d 2 55 0.093184 1 Au d 2 + 90 0.054384 1 Au d 2 60 0.032476 1 Au d 2 + + Vector 37 Occ=1.000000D+00 E=-3.025010D-01 + MO Center= 1.1D-15, 2.1D-16, 3.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.356734 1 Au d -1 79 -0.339961 1 Au d 1 + 72 0.318259 1 Au d -1 74 -0.303295 1 Au d 1 + 82 0.191789 1 Au d -1 84 -0.182771 1 Au d 1 + 62 -0.169888 1 Au d -1 64 0.161900 1 Au d 1 + 67 -0.069895 1 Au d -1 52 0.067464 1 Au d -1 + + Vector 38 Occ=1.000000D+00 E=-3.025010D-01 + MO Center= -1.7D-15, 8.1D-16, 2.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.356171 1 Au d 1 77 0.339787 1 Au d -1 + 74 0.317757 1 Au d 1 72 0.303140 1 Au d -1 + 84 0.191486 1 Au d 1 82 0.182678 1 Au d -1 + 64 -0.169620 1 Au d 1 62 -0.161817 1 Au d -1 + 69 -0.069785 1 Au d 1 54 0.067358 1 Au d 1 + + Vector 39 Occ=1.000000D+00 E=-3.025010D-01 + MO Center= -1.8D-15, -5.8D-15, 6.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.492301 1 Au d -2 71 0.439205 1 Au d -2 + 81 0.264673 1 Au d -2 61 -0.234449 1 Au d -2 + 66 -0.096457 1 Au d -2 51 0.093102 1 Au d -2 + 86 0.054337 1 Au d -2 56 0.032448 1 Au d -2 + + Vector 40 Occ=1.000000D+00 E=-2.446064D-01 + MO Center= 5.1D-16, 3.3D-15, 5.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.689282 1 Au s 14 -0.463979 1 Au s + 16 0.425956 1 Au s 13 -0.413505 1 Au s + 11 0.287619 1 Au s 12 0.275343 1 Au s + 10 -0.180102 1 Au s 15 0.121164 1 Au s + 9 -0.101675 1 Au s 8 0.058805 1 Au s + + Vector 41 Occ=0.000000D+00 E=-1.018814D-02 + MO Center= 1.3D-14, -3.0D-15, 1.5D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.946862 1 Au py 40 -0.230741 1 Au py + 34 0.126574 1 Au py 37 -0.083184 1 Au py + 43 0.061762 1 Au py 46 0.057317 1 Au py + 28 -0.056794 1 Au py 31 0.028449 1 Au py + + Vector 42 Occ=0.000000D+00 E=-1.018814D-02 + MO Center= -4.0D-17, 3.8D-15, -3.5D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.947042 1 Au pz 41 -0.230785 1 Au pz + 35 0.126599 1 Au pz 38 -0.083200 1 Au pz + 44 0.061773 1 Au pz 47 0.057327 1 Au pz + 29 -0.056805 1 Au pz 32 0.028454 1 Au pz + + Vector 43 Occ=0.000000D+00 E=-1.018814D-02 + MO Center= -1.6D-14, 9.8D-15, -4.7D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.946908 1 Au px 39 -0.230753 1 Au px + 33 0.126581 1 Au px 36 -0.083188 1 Au px + 42 0.061765 1 Au px 45 0.057319 1 Au px + 27 -0.056797 1 Au px 30 0.028450 1 Au px + + Vector 44 Occ=0.000000D+00 E= 1.645587D-01 + MO Center= 2.0D-14, 1.0D-14, -2.9D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 1.147192 1 Au d 0 83 -0.294467 1 Au d 0 + 73 -0.153286 1 Au d 0 78 -0.086131 1 Au d 0 + 63 0.067376 1 Au d 0 68 0.032164 1 Au d 0 + 53 -0.027105 1 Au d 0 + + Vector 45 Occ=0.000000D+00 E= 1.645587D-01 + MO Center= -4.5D-15, -1.8D-15, 1.8D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 1.064260 1 Au d 1 87 -0.428252 1 Au d -1 + 84 -0.273180 1 Au d 1 74 -0.142205 1 Au d 1 + 82 0.109926 1 Au d -1 79 -0.079905 1 Au d 1 + 64 0.062506 1 Au d 1 72 0.057222 1 Au d -1 + 77 0.032153 1 Au d -1 69 0.029839 1 Au d 1 + + Vector 46 Occ=0.000000D+00 E= 1.645587D-01 + MO Center= 4.0D-15, -1.1D-14, -1.7D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 1.064260 1 Au d -1 89 0.428252 1 Au d 1 + 82 -0.273180 1 Au d -1 72 -0.142205 1 Au d -1 + 84 -0.109926 1 Au d 1 77 -0.079905 1 Au d -1 + 62 0.062506 1 Au d -1 74 -0.057222 1 Au d 1 + 79 -0.032153 1 Au d 1 67 0.029839 1 Au d -1 + + Vector 47 Occ=0.000000D+00 E= 1.645587D-01 + MO Center= -4.9D-15, 5.9D-15, -4.6D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.933270 1 Au d 2 86 0.667126 1 Au d -2 + 85 -0.239557 1 Au d 2 81 -0.171241 1 Au d -2 + 75 -0.124702 1 Au d 2 71 -0.089140 1 Au d -2 + 80 -0.070070 1 Au d 2 65 0.054812 1 Au d 2 + 76 -0.050088 1 Au d -2 61 0.039181 1 Au d -2 + + Vector 48 Occ=0.000000D+00 E= 1.645587D-01 + MO Center= -8.6D-15, -7.3D-15, -3.5D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.933270 1 Au d -2 90 -0.667126 1 Au d 2 + 81 -0.239557 1 Au d -2 85 0.171241 1 Au d 2 + 71 -0.124702 1 Au d -2 75 0.089140 1 Au d 2 + 76 -0.070070 1 Au d -2 61 0.054812 1 Au d -2 + 80 0.050088 1 Au d 2 65 -0.039181 1 Au d 2 + + Vector 49 Occ=0.000000D+00 E= 1.813629D-01 + MO Center= -9.1D-15, 2.3D-15, 1.3D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.193004 1 Au s 17 -2.825145 1 Au s + 15 -1.743583 1 Au s 13 -0.688072 1 Au s + 14 0.395085 1 Au s 12 0.369792 1 Au s + 11 0.169498 1 Au s 10 -0.118451 1 Au s + 9 -0.091050 1 Au s 8 0.050820 1 Au s + + Vector 50 Occ=0.000000D+00 E= 3.051587D-01 + MO Center= 4.2D-15, -9.7D-15, -3.9D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.586472 1 Au px 46 -1.501168 1 Au py + 48 -1.098318 1 Au px 49 1.039261 1 Au py + 42 -0.416138 1 Au px 43 0.393762 1 Au py + 33 0.157465 1 Au px 36 -0.150654 1 Au px + 34 -0.148998 1 Au py 37 0.142553 1 Au py + + Vector 51 Occ=0.000000D+00 E= 3.051587D-01 + MO Center= 8.0D-15, 1.2D-14, -1.4D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.358275 1 Au pz 46 -1.242492 1 Au py + 45 -1.175457 1 Au px 50 -0.940337 1 Au pz + 49 0.860180 1 Au py 48 0.813771 1 Au px + 44 -0.356281 1 Au pz 43 0.325911 1 Au py + 42 0.308327 1 Au px 35 0.134815 1 Au pz + + Vector 52 Occ=0.000000D+00 E= 3.051587D-01 + MO Center= -4.5D-15, -2.7D-15, -4.0D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.710405 1 Au pz 50 -1.184117 1 Au pz + 46 0.986462 1 Au py 45 0.933705 1 Au px + 49 -0.682930 1 Au py 48 -0.646406 1 Au px + 44 -0.448646 1 Au pz 43 -0.258753 1 Au py + 42 -0.244915 1 Au px 35 0.169766 1 Au pz + + Vector 53 Occ=0.000000D+00 E= 7.671763D-01 + MO Center= 3.6D-16, 3.6D-17, 3.6D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 1.549897 1 Au d -1 87 -0.752267 1 Au d -1 + 77 -0.702233 1 Au d -1 84 -0.598825 1 Au d 1 + 89 0.290649 1 Au d 1 79 0.271318 1 Au d 1 + 72 -0.225416 1 Au d -1 62 0.154065 1 Au d -1 + 74 0.087093 1 Au d 1 64 -0.059525 1 Au d 1 + + Vector 54 Occ=0.000000D+00 E= 7.671763D-01 + MO Center= -4.3D-15, 7.0D-17, 1.8D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 1.549897 1 Au d 1 89 -0.752267 1 Au d 1 + 79 -0.702233 1 Au d 1 82 0.598825 1 Au d -1 + 87 -0.290649 1 Au d -1 77 -0.271318 1 Au d -1 + 74 -0.225416 1 Au d 1 64 0.154065 1 Au d 1 + 72 -0.087093 1 Au d -1 62 0.059525 1 Au d -1 + + Vector 55 Occ=0.000000D+00 E= 7.671763D-01 + MO Center= 1.6D-16, 1.2D-15, -3.3D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.429798 1 Au d 2 81 -0.846435 1 Au d -2 + 90 -0.693975 1 Au d 2 80 -0.647818 1 Au d 2 + 86 0.410831 1 Au d -2 76 0.383506 1 Au d -2 + 75 -0.207949 1 Au d 2 65 0.142127 1 Au d 2 + 71 0.123105 1 Au d -2 61 -0.084139 1 Au d -2 + + Vector 56 Occ=0.000000D+00 E= 7.671763D-01 + MO Center= -1.3D-15, -7.6D-16, 1.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.429798 1 Au d -2 85 0.846435 1 Au d 2 + 86 -0.693975 1 Au d -2 76 -0.647818 1 Au d -2 + 90 -0.410831 1 Au d 2 80 -0.383506 1 Au d 2 + 71 -0.207949 1 Au d -2 61 0.142127 1 Au d -2 + 75 -0.123105 1 Au d 2 65 0.084139 1 Au d 2 + + Vector 57 Occ=0.000000D+00 E= 7.671763D-01 + MO Center= 4.1D-16, 1.2D-15, 4.9D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.661557 1 Au d 0 88 -0.806463 1 Au d 0 + 78 -0.752825 1 Au d 0 73 -0.241655 1 Au d 0 + 63 0.165165 1 Au d 0 53 -0.061699 1 Au d 0 + 68 0.034861 1 Au d 0 + + Vector 58 Occ=0.000000D+00 E= 9.647494D-01 + MO Center= 2.1D-16, -6.5D-16, -2.6D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.963766 1 Au f 0 94 -0.100708 1 Au f 0 + 101 0.068014 1 Au f 0 + + Vector 59 Occ=0.000000D+00 E= 9.647494D-01 + MO Center= 1.3D-15, -9.7D-16, -1.8D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.883863 1 Au f -2 110 -0.384229 1 Au f 2 + 92 -0.092359 1 Au f -2 99 0.062375 1 Au f -2 + 96 0.040150 1 Au f 2 103 -0.027115 1 Au f 2 + + Vector 60 Occ=0.000000D+00 E= 9.647494D-01 + MO Center= 1.2D-15, 3.5D-15, 1.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.883863 1 Au f 2 106 0.384229 1 Au f -2 + 96 -0.092359 1 Au f 2 103 0.062375 1 Au f 2 + 92 -0.040150 1 Au f -2 99 0.027115 1 Au f -2 + + Vector 61 Occ=0.000000D+00 E= 9.647494D-01 + MO Center= 3.9D-16, -8.1D-16, 5.0D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.781474 1 Au f 3 105 0.563698 1 Au f -3 + 97 -0.081660 1 Au f 3 91 -0.058903 1 Au f -3 + 104 0.055149 1 Au f 3 98 0.039780 1 Au f -3 + + Vector 62 Occ=0.000000D+00 E= 9.647494D-01 + MO Center= 1.6D-15, -2.7D-15, 1.2D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.774891 1 Au f -3 111 -0.557995 1 Au f 3 + 107 -0.110165 1 Au f -1 91 -0.080972 1 Au f -3 + 109 -0.069964 1 Au f 1 97 0.058307 1 Au f 3 + 98 0.054684 1 Au f -3 104 -0.039378 1 Au f 3 + + Vector 63 Occ=0.000000D+00 E= 9.647494D-01 + MO Center= -4.5D-16, -2.4D-17, -2.1D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.953749 1 Au f 1 107 -0.126227 1 Au f -1 + 95 -0.099662 1 Au f 1 102 0.067307 1 Au f 1 + 105 0.053439 1 Au f -3 + + Vector 64 Occ=0.000000D+00 E= 9.647494D-01 + MO Center= 5.6D-16, -1.1D-15, -2.2D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.948975 1 Au f -1 109 0.118942 1 Au f 1 + 93 -0.099163 1 Au f -1 105 0.088196 1 Au f -3 + 111 -0.079791 1 Au f 3 100 0.066970 1 Au f -1 + + Vector 65 Occ=0.000000D+00 E= 1.138122D+00 + MO Center= -2.1D-15, 1.1D-14, -8.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.119162 1 Au s 16 -6.423807 1 Au s + 14 -4.566623 1 Au s 17 2.113230 1 Au s + 13 0.702313 1 Au s 11 0.681727 1 Au s + 10 -0.369867 1 Au s 12 -0.130073 1 Au s + 9 -0.114439 1 Au s 8 0.072560 1 Au s + + Vector 66 Occ=0.000000D+00 E= 1.473569D+00 + MO Center= -1.4D-15, -3.3D-16, -3.1D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.741409 1 Au px 45 -2.060231 1 Au px + 43 1.865328 1 Au py 39 -1.498026 1 Au px + 46 -1.401836 1 Au py 40 -1.019297 1 Au py + 48 0.712935 1 Au px 49 0.485100 1 Au py + 33 0.247079 1 Au px 34 0.168119 1 Au py + + Vector 67 Occ=0.000000D+00 E= 1.473569D+00 + MO Center= 7.7D-15, -7.3D-15, -2.2D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.741106 1 Au py 46 -2.060003 1 Au py + 42 -1.865110 1 Au px 40 -1.497860 1 Au py + 45 1.401672 1 Au px 39 1.019178 1 Au px + 49 0.712856 1 Au py 48 -0.485043 1 Au px + 34 0.247052 1 Au py 33 -0.168099 1 Au px + + Vector 68 Occ=0.000000D+00 E= 1.473569D+00 + MO Center= 4.6D-16, 6.3D-17, 7.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.315463 1 Au pz 47 -2.491646 1 Au pz + 41 -1.811714 1 Au pz 50 0.862224 1 Au pz + 35 0.298818 1 Au pz 29 -0.179081 1 Au pz + 32 0.118195 1 Au pz 43 -0.040759 1 Au py + 23 0.036386 1 Au pz 46 0.030631 1 Au py + + Vector 69 Occ=0.000000D+00 E= 2.929476D+00 + MO Center= 2.8D-15, 2.2D-15, -4.3D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.217151 1 Au f 2 110 -0.682204 1 Au f 2 + 96 -0.338450 1 Au f 2 + + Vector 70 Occ=0.000000D+00 E= 2.929476D+00 + MO Center= -8.6D-16, 3.1D-15, -1.2D-15, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.217151 1 Au f -2 106 -0.682204 1 Au f -2 + 92 -0.338450 1 Au f -2 + + Vector 71 Occ=0.000000D+00 E= 2.929476D+00 + MO Center= 8.7D-16, -3.0D-16, -7.6D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 1.217151 1 Au f 0 108 -0.682204 1 Au f 0 + 94 -0.338450 1 Au f 0 + + Vector 72 Occ=0.000000D+00 E= 2.929476D+00 + MO Center= -3.3D-17, -5.9D-16, -1.4D-17, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 1.208487 1 Au f 3 111 -0.677348 1 Au f 3 + 97 -0.336041 1 Au f 3 102 -0.144400 1 Au f 1 + 109 0.080935 1 Au f 1 95 0.040153 1 Au f 1 + + Vector 73 Occ=0.000000D+00 E= 2.929476D+00 + MO Center= -2.6D-15, -5.8D-16, 3.6D-17, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.203031 1 Au f -3 105 -0.674290 1 Au f -3 + 91 -0.334524 1 Au f -3 100 0.184414 1 Au f -1 + 107 -0.103363 1 Au f -1 93 -0.051280 1 Au f -1 + + Vector 74 Occ=0.000000D+00 E= 2.929476D+00 + MO Center= -1.3D-16, -1.8D-16, -1.5D-15, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 1.203098 1 Au f -1 107 -0.674327 1 Au f -1 + 93 -0.334543 1 Au f -1 98 -0.184424 1 Au f -3 + 105 0.103368 1 Au f -3 91 0.051282 1 Au f -3 + + Vector 75 Occ=0.000000D+00 E= 2.929476D+00 + MO Center= 9.3D-17, -2.7D-16, -8.4D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.208554 1 Au f 1 109 -0.677385 1 Au f 1 + 95 -0.336060 1 Au f 1 104 0.144408 1 Au f 3 + 111 -0.080939 1 Au f 3 97 -0.040155 1 Au f 3 + + Vector 76 Occ=0.000000D+00 E= 3.081881D+00 + MO Center= -1.6D-15, -4.4D-15, 2.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.385551 1 Au d 1 77 1.226167 1 Au d -1 + 74 -1.156809 1 Au d 1 72 -1.023738 1 Au d -1 + 84 -0.783301 1 Au d 1 82 -0.693196 1 Au d -1 + 89 0.262339 1 Au d 1 87 0.232162 1 Au d -1 + 64 0.230842 1 Au d 1 62 0.204288 1 Au d -1 + + Vector 77 Occ=0.000000D+00 E= 3.081881D+00 + MO Center= -2.3D-15, -2.2D-15, 1.7D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 1.385551 1 Au d -1 79 -1.226167 1 Au d 1 + 72 -1.156809 1 Au d -1 74 1.023738 1 Au d 1 + 82 -0.783301 1 Au d -1 84 0.693196 1 Au d 1 + 87 0.262339 1 Au d -1 89 -0.232162 1 Au d 1 + 62 0.230842 1 Au d -1 64 -0.204288 1 Au d 1 + + Vector 78 Occ=0.000000D+00 E= 3.081881D+00 + MO Center= 6.0D-16, 3.8D-15, 3.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.514417 1 Au d 2 75 -1.264401 1 Au d 2 + 76 1.062910 1 Au d -2 71 -0.887433 1 Au d -2 + 85 -0.856154 1 Au d 2 81 -0.600900 1 Au d -2 + 90 0.286739 1 Au d 2 65 0.252312 1 Au d 2 + 86 0.201251 1 Au d -2 70 0.190882 1 Au d 2 + + Vector 79 Occ=0.000000D+00 E= 3.081881D+00 + MO Center= 2.4D-15, -2.9D-15, 2.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.514417 1 Au d -2 71 -1.264401 1 Au d -2 + 80 -1.062910 1 Au d 2 75 0.887433 1 Au d 2 + 81 -0.856154 1 Au d -2 85 0.600900 1 Au d 2 + 86 0.286739 1 Au d -2 61 0.252312 1 Au d -2 + 90 -0.201251 1 Au d 2 66 0.190882 1 Au d -2 + + Vector 80 Occ=0.000000D+00 E= 3.081881D+00 + MO Center= 2.0D-16, 8.1D-16, -1.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.850199 1 Au d 0 73 -1.544748 1 Au d 0 + 83 -1.045983 1 Au d 0 88 0.350315 1 Au d 0 + 63 0.308256 1 Au d 0 68 0.233205 1 Au d 0 + 53 -0.128581 1 Au d 0 58 -0.033774 1 Au d 0 + + Vector 81 Occ=0.000000D+00 E= 4.544257D+00 + MO Center= -1.0D-15, 4.6D-15, 4.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.114032 1 Au s 13 -9.122769 1 Au s + 15 -8.322616 1 Au s 16 4.094724 1 Au s + 12 3.710447 1 Au s 17 -1.105862 1 Au s + 9 -0.462140 1 Au s 8 0.236136 1 Au s + 10 -0.159883 1 Au s 7 0.071461 1 Au s + + Vector 82 Occ=0.000000D+00 E= 6.576208D+00 + MO Center= -5.5D-16, 1.8D-16, -4.7D-15, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 -3.726671 1 Au pz 38 3.588515 1 Au pz + 44 2.462897 1 Au pz 35 -1.714930 1 Au pz + 47 -1.194155 1 Au pz 50 0.368520 1 Au pz + 29 0.328716 1 Au pz 23 -0.088191 1 Au pz + 26 0.057647 1 Au pz 20 -0.053813 1 Au pz + + Vector 83 Occ=0.000000D+00 E= 6.576208D+00 + MO Center= -1.2D-15, -5.2D-15, 1.3D-15, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 -3.722007 1 Au py 37 3.584024 1 Au py + 43 2.459815 1 Au py 34 -1.712784 1 Au py + 46 -1.192661 1 Au py 49 0.368059 1 Au py + 28 0.328304 1 Au py 39 -0.186394 1 Au px + 36 0.179484 1 Au px 42 0.123185 1 Au px + + Vector 84 Occ=0.000000D+00 E= 6.576208D+00 + MO Center= 2.3D-15, 2.2D-16, -3.3D-16, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -3.722009 1 Au px 36 3.584026 1 Au px + 42 2.459817 1 Au px 33 -1.712785 1 Au px + 45 -1.192662 1 Au px 48 0.368059 1 Au px + 27 0.328305 1 Au px 40 0.186396 1 Au py + 37 -0.179486 1 Au py 43 -0.123186 1 Au py + + Vector 85 Occ=0.000000D+00 E= 1.481383D+01 + MO Center= 1.8D-15, -3.6D-16, -9.0D-18, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.961977 1 Au d 1 74 -1.477498 1 Au d 1 + 64 -1.336544 1 Au d 1 79 0.787334 1 Au d 1 + 67 0.396421 1 Au d -1 84 -0.355823 1 Au d 1 + 54 0.300743 1 Au d 1 72 -0.298532 1 Au d -1 + 62 -0.270052 1 Au d -1 77 0.159083 1 Au d -1 + + Vector 86 Occ=0.000000D+00 E= 1.481383D+01 + MO Center= 6.4D-17, 1.2D-16, 1.3D-17, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.980288 1 Au d 2 75 -1.491288 1 Au d 2 + 65 -1.349018 1 Au d 2 80 0.794683 1 Au d 2 + 85 -0.359144 1 Au d 2 55 0.303550 1 Au d 2 + 67 -0.283662 1 Au d -1 72 0.213616 1 Au d -1 + 62 0.193237 1 Au d -1 60 0.134707 1 Au d 2 + + Vector 87 Occ=0.000000D+00 E= 1.481383D+01 + MO Center= -5.1D-16, -2.3D-15, -1.2D-15, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.935211 1 Au d -1 72 -1.457342 1 Au d -1 + 62 -1.318311 1 Au d -1 77 0.776593 1 Au d -1 + 69 -0.390071 1 Au d 1 82 -0.350969 1 Au d -1 + 52 0.296640 1 Au d -1 74 0.293749 1 Au d 1 + 70 0.287498 1 Au d 2 64 0.265726 1 Au d 1 + + Vector 88 Occ=0.000000D+00 E= 1.481383D+01 + MO Center= 9.0D-16, -1.6D-16, -1.2D-16, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.994802 1 Au d -2 71 -1.502218 1 Au d -2 + 61 -1.358906 1 Au d -2 76 0.800507 1 Au d -2 + 81 -0.361777 1 Au d -2 51 0.305775 1 Au d -2 + 67 -0.154527 1 Au d -1 56 0.135694 1 Au d -2 + 86 0.120226 1 Au d -2 72 0.116369 1 Au d -1 + + Vector 89 Occ=0.000000D+00 E= 1.481383D+01 + MO Center= 8.8D-17, -9.1D-16, -9.2D-16, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.001633 1 Au d 0 73 -1.507362 1 Au d 0 + 63 -1.363559 1 Au d 0 78 0.803248 1 Au d 0 + 83 -0.363015 1 Au d 0 53 0.306822 1 Au d 0 + 58 0.136159 1 Au d 0 88 0.120638 1 Au d 0 + + Vector 90 Occ=0.000000D+00 E= 1.884023D+01 + MO Center= 2.7D-16, -2.6D-16, -1.0D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 12.474750 1 Au s 13 -11.091083 1 Au s + 11 -9.364909 1 Au s 14 7.557464 1 Au s + 15 -4.275305 1 Au s 10 3.670398 1 Au s + 16 1.926895 1 Au s 17 -0.516242 1 Au s + 7 -0.338831 1 Au s 9 -0.122871 1 Au s + + Vector 91 Occ=0.000000D+00 E= 3.666234D+01 + MO Center= -8.3D-17, -6.5D-18, -6.2D-18, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -3.755184 1 Au px 30 3.582868 1 Au px + 36 2.711117 1 Au px 27 -1.791990 1 Au px + 39 -1.613709 1 Au px 42 0.871296 1 Au px + 34 -0.672656 1 Au py 31 0.641789 1 Au py + 37 0.485635 1 Au py 45 -0.411571 1 Au px + + Vector 92 Occ=0.000000D+00 E= 3.666234D+01 + MO Center= -3.1D-17, 1.1D-16, 6.1D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -3.755194 1 Au py 31 3.582877 1 Au py + 37 2.711123 1 Au py 28 -1.791995 1 Au py + 40 -1.613713 1 Au py 43 0.871298 1 Au py + 33 0.672645 1 Au px 30 -0.641779 1 Au px + 36 -0.485627 1 Au px 46 -0.411572 1 Au py + + Vector 93 Occ=0.000000D+00 E= 3.666234D+01 + MO Center= -6.1D-17, -2.0D-16, -8.8D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -3.814951 1 Au pz 32 3.639891 1 Au pz + 38 2.754266 1 Au pz 29 -1.820511 1 Au pz + 41 -1.639393 1 Au pz 44 0.885163 1 Au pz + 47 -0.418121 1 Au pz 23 0.177438 1 Au pz + 20 0.145587 1 Au pz 50 0.131320 1 Au pz + + Vector 94 Occ=0.000000D+00 E= 8.747729D+01 + MO Center= 1.9D-16, 5.0D-17, 8.5D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 12.303551 1 Au s 11 -11.402432 1 Au s + 9 -8.856018 1 Au s 12 8.329349 1 Au s + 13 -5.393709 1 Au s 14 3.265499 1 Au s + 8 3.224098 1 Au s 15 -1.812123 1 Au s + 16 0.825280 1 Au s 6 0.317882 1 Au s + + Vector 95 Occ=0.000000D+00 E= 8.963656D+01 + MO Center= -1.6D-16, -2.2D-16, -3.7D-18, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.780373 1 Au d 2 65 -1.503111 1 Au d 2 + 55 -1.077749 1 Au d 2 70 0.876564 1 Au d 2 + 75 -0.448868 1 Au d 2 80 0.220699 1 Au d 2 + 85 -0.101099 1 Au d 2 56 0.039242 1 Au d -2 + 90 0.034241 1 Au d 2 61 -0.033130 1 Au d -2 + + Vector 96 Occ=0.000000D+00 E= 8.963656D+01 + MO Center= 8.5D-17, -2.4D-17, 4.1D-18, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.780383 1 Au d -2 61 -1.503119 1 Au d -2 + 51 -1.077755 1 Au d -2 66 0.876569 1 Au d -2 + 71 -0.448870 1 Au d -2 76 0.220700 1 Au d -2 + 81 -0.101099 1 Au d -2 60 -0.039256 1 Au d 2 + 86 0.034241 1 Au d -2 65 0.033143 1 Au d 2 + + Vector 97 Occ=0.000000D+00 E= 8.963656D+01 + MO Center= 1.2D-17, -1.8D-16, 3.2D-16, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.754962 1 Au d 0 63 -1.481657 1 Au d 0 + 53 -1.062366 1 Au d 0 68 0.864053 1 Au d 0 + 73 -0.442461 1 Au d 0 59 0.280742 1 Au d 1 + 64 -0.237021 1 Au d 1 78 0.217549 1 Au d 0 + 54 -0.169947 1 Au d 1 69 0.138223 1 Au d 1 + + Vector 98 Occ=0.000000D+00 E= 8.963656D+01 + MO Center= 3.2D-16, 5.3D-16, -2.8D-16, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 1.484856 1 Au d -1 62 -1.253616 1 Au d -1 + 59 -0.951547 1 Au d 1 52 -0.898858 1 Au d -1 + 64 0.803360 1 Au d 1 67 0.731067 1 Au d -1 + 54 0.576019 1 Au d 1 69 -0.468493 1 Au d 1 + 72 -0.374362 1 Au d -1 58 0.247145 1 Au d 0 + + Vector 99 Occ=0.000000D+00 E= 8.963656D+01 + MO Center= -7.7D-17, 2.3D-17, -1.2D-16, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.478865 1 Au d 1 64 -1.248558 1 Au d 1 + 57 0.976690 1 Au d -1 54 -0.895231 1 Au d 1 + 62 -0.824588 1 Au d -1 69 0.728117 1 Au d 1 + 52 -0.591239 1 Au d -1 67 0.480872 1 Au d -1 + 74 -0.372852 1 Au d 1 72 -0.246243 1 Au d -1 + + Vector 100 Occ=0.000000D+00 E= 2.171874D+02 + MO Center= -8.3D-17, -3.4D-16, -9.1D-17, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 3.508747 1 Au py 25 -3.071537 1 Au py + 31 -2.612768 1 Au py 34 1.611991 1 Au py + 22 1.027551 1 Au py 37 -0.934403 1 Au py + 40 0.529506 1 Au py 27 0.412004 1 Au px + 24 -0.360666 1 Au px 30 -0.306796 1 Au px + + Vector 101 Occ=0.000000D+00 E= 2.171874D+02 + MO Center= -7.9D-16, 8.4D-17, 4.6D-18, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 3.508749 1 Au px 24 -3.071540 1 Au px + 30 -2.612770 1 Au px 33 1.611992 1 Au px + 21 1.027552 1 Au px 36 -0.934403 1 Au px + 39 0.529506 1 Au px 28 -0.411990 1 Au py + 25 0.360654 1 Au py 31 0.306786 1 Au py + + Vector 102 Occ=0.000000D+00 E= 2.171874D+02 + MO Center= 6.6D-17, -4.4D-17, -6.3D-16, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.532846 1 Au pz 26 -3.092634 1 Au pz + 32 -2.630714 1 Au pz 35 1.623062 1 Au pz + 23 1.034609 1 Au pz 38 -0.940820 1 Au pz + 41 0.533143 1 Au pz 20 0.300936 1 Au pz + 44 -0.290047 1 Au pz 47 0.138956 1 Au pz + + Vector 103 Occ=0.000000D+00 E= 3.854279D+02 + MO Center= 2.6D-16, 6.8D-17, 6.1D-17, r^2= 2.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -11.238743 1 Au s 8 11.131515 1 Au s + 10 8.576835 1 Au s 7 -6.665225 1 Au s + 11 -5.758758 1 Au s 12 3.692658 1 Au s + 13 -2.319294 1 Au s 6 1.749547 1 Au s + 14 1.409838 1 Au s 15 -0.790286 1 Au s + + Vector 104 Occ=0.000000D+00 E= 1.113545D+03 + MO Center= 1.3D-15, -3.8D-16, 1.2D-17, r^2= 4.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.573973 1 Au px 24 -2.413135 1 Au px + 27 1.615228 1 Au px 18 -1.446793 1 Au px + 30 -0.968246 1 Au px 22 -0.765968 1 Au py + 25 0.718105 1 Au py 33 0.565140 1 Au px + 28 -0.480663 1 Au py 19 0.430540 1 Au py + + Vector 105 Occ=0.000000D+00 E= 1.113545D+03 + MO Center= -4.2D-17, -1.1D-16, -3.0D-17, r^2= 4.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.573991 1 Au py 25 -2.413152 1 Au py + 28 1.615240 1 Au py 19 -1.446804 1 Au py + 31 -0.968253 1 Au py 21 0.765980 1 Au px + 24 -0.718116 1 Au px 34 0.565144 1 Au py + 27 0.480670 1 Au px 18 -0.430546 1 Au px + + Vector 106 Occ=0.000000D+00 E= 1.113545D+03 + MO Center= 1.8D-17, 2.5D-17, 9.6D-16, r^2= 4.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 2.685524 1 Au pz 26 -2.517716 1 Au pz + 29 1.685229 1 Au pz 20 -1.509495 1 Au pz + 32 -1.010208 1 Au pz 35 0.589632 1 Au pz + 38 -0.341720 1 Au pz 41 0.195454 1 Au pz + 44 -0.107115 1 Au pz 47 0.051535 1 Au pz + + Vector 107 Occ=0.000000D+00 E= 1.412600D+03 + MO Center= -1.1D-15, 2.0D-16, -3.4D-16, r^2= 6.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 11.004537 1 Au s 8 -9.376947 1 Au s + 6 -8.554115 1 Au s 9 6.559876 1 Au s + 10 -4.279945 1 Au s 5 3.259690 1 Au s + 11 2.747583 1 Au s 12 -1.756545 1 Au s + 13 1.110686 1 Au s 14 -0.679528 1 Au s + + Vector 108 Occ=0.000000D+00 E= 4.358449D+03 + MO Center= -2.6D-17, 5.2D-18, -7.8D-18, r^2= 2.0D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.173269 1 Au s 5 -9.116834 1 Au s + 7 -7.964643 1 Au s 8 5.371213 1 Au s + 4 4.189299 1 Au s 9 -3.470885 1 Au s + 10 2.232251 1 Au s 11 -1.438635 1 Au s + 12 0.925294 1 Au s 3 -0.762993 1 Au s + + Vector 109 Occ=0.000000D+00 E= 1.194614D+04 + MO Center= -6.2D-18, 1.2D-18, -1.8D-18, r^2= 7.1D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -9.177926 1 Au s 4 8.714735 1 Au s + 6 6.950278 1 Au s 7 -4.633389 1 Au s + 3 -4.156881 1 Au s 8 2.990254 1 Au s + 9 -1.927258 1 Au s 10 1.247084 1 Au s + 11 -0.808183 1 Au s 12 0.521674 1 Au s + + Vector 110 Occ=0.000000D+00 E= 3.004231D+04 + MO Center= -2.8D-18, 6.2D-19, -7.5D-19, r^2= 2.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -8.076743 1 Au s 3 7.597015 1 Au s + 5 6.137280 1 Au s 6 -4.111322 1 Au s + 2 -3.302412 1 Au s 7 2.664853 1 Au s + 8 -1.722873 1 Au s 9 1.117778 1 Au s + 10 -0.727011 1 Au s 11 0.472622 1 Au s + + Vector 111 Occ=0.000000D+00 E= 8.798101D+04 + MO Center= -7.8D-19, 4.0D-20, -1.6D-19, r^2= 8.4D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.753327 1 Au s 4 -4.757234 1 Au s + 2 -4.606588 1 Au s 5 3.352095 1 Au s + 6 -2.235096 1 Au s 1 1.943338 1 Au s + 7 1.466430 1 Au s 8 -0.958628 1 Au s + 9 0.626349 1 Au s 10 -0.408994 1 Au s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-2.961351D+03 + MO Center= -9.3D-20, 1.9D-19, -4.7D-19, r^2= 9.3D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.327269 1 Au s 5 0.317505 1 Au s + 3 0.204194 1 Au s 6 0.117559 1 Au s + 2 0.113541 1 Au s 1 0.094532 1 Au s + + Vector 2 Occ=1.000000D+00 E=-5.238282D+02 + MO Center= 1.4D-15, 5.4D-16, 4.6D-16, r^2= 1.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.545826 1 Au s 8 0.537605 1 Au s + 5 -0.196588 1 Au s 4 -0.156381 1 Au s + 3 -0.080980 1 Au s 9 0.048274 1 Au s + 2 -0.043640 1 Au s 1 -0.033249 1 Au s + + Vector 3 Occ=1.000000D+00 E=-4.531753D+02 + MO Center= -1.9D-16, -8.7D-16, 1.1D-17, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.472658 1 Au py 19 0.366884 1 Au py + 25 0.277231 1 Au py 21 0.104881 1 Au px + 18 0.081410 1 Au px 24 0.061516 1 Au px + + Vector 4 Occ=1.000000D+00 E=-4.531753D+02 + MO Center= -1.3D-15, 2.9D-16, 1.6D-17, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.472645 1 Au px 18 0.366874 1 Au px + 24 0.277224 1 Au px 22 -0.104898 1 Au py + 19 -0.081424 1 Au py 25 -0.061527 1 Au py + + Vector 5 Occ=1.000000D+00 E=-4.531753D+02 + MO Center= -4.8D-18, -1.5D-18, -4.8D-16, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.484139 1 Au pz 20 0.375796 1 Au pz + 26 0.283965 1 Au pz + + Vector 6 Occ=1.000000D+00 E=-1.242963D+02 + MO Center= -2.2D-16, -7.3D-16, -6.0D-16, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.790191 1 Au s 9 0.651541 1 Au s + 8 -0.638919 1 Au s 7 -0.446195 1 Au s + 5 0.102028 1 Au s 4 0.077123 1 Au s + 3 0.038848 1 Au s 12 0.035149 1 Au s + + Vector 7 Occ=1.000000D+00 E=-1.036897D+02 + MO Center= -7.7D-17, 3.0D-17, 6.5D-16, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.752429 1 Au pz 32 0.304597 1 Au pz + 23 -0.300805 1 Au pz 20 -0.202990 1 Au pz + 26 0.045319 1 Au pz + + Vector 8 Occ=1.000000D+00 E=-1.036897D+02 + MO Center= -2.4D-16, 6.2D-16, 2.8D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.706999 1 Au py 31 0.286206 1 Au py + 22 -0.282644 1 Au py 27 -0.257509 1 Au px + 19 -0.190734 1 Au py 30 -0.104244 1 Au px + 21 0.102947 1 Au px 18 0.069471 1 Au px + 25 0.042583 1 Au py + + Vector 9 Occ=1.000000D+00 E=-1.036897D+02 + MO Center= 5.0D-16, 1.7D-17, -4.0D-17, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.706992 1 Au px 30 0.286203 1 Au px + 21 -0.282641 1 Au px 28 0.257509 1 Au py + 18 -0.190733 1 Au px 31 0.104244 1 Au py + 22 -0.102947 1 Au py 19 -0.069471 1 Au py + 24 0.042582 1 Au px + + Vector 10 Occ=1.000000D+00 E=-8.166281D+01 + MO Center= 2.2D-17, -1.4D-17, 4.3D-18, r^2= 9.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.471295 1 Au d 0 58 0.405601 1 Au d 0 + 51 0.334392 1 Au d -2 56 0.287781 1 Au d -2 + 55 0.068498 1 Au d 2 60 0.058950 1 Au d 2 + 52 -0.056710 1 Au d -1 63 0.054855 1 Au d 0 + 57 -0.048805 1 Au d -1 61 0.038920 1 Au d -2 + + Vector 11 Occ=1.000000D+00 E=-8.166281D+01 + MO Center= 4.0D-17, -8.3D-17, 9.9D-18, r^2= 9.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.552663 1 Au d -1 57 0.475627 1 Au d -1 + 54 0.179603 1 Au d 1 59 0.154568 1 Au d 1 + 62 0.064325 1 Au d -1 51 0.054599 1 Au d -2 + 56 0.046988 1 Au d -2 53 0.034314 1 Au d 0 + 58 0.029531 1 Au d 0 + + Vector 12 Occ=1.000000D+00 E=-8.166281D+01 + MO Center= 9.9D-18, 2.5D-17, 1.8D-17, r^2= 9.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.422162 1 Au d 1 59 0.363316 1 Au d 1 + 55 -0.359015 1 Au d 2 60 -0.308972 1 Au d 2 + 52 -0.153554 1 Au d -1 57 -0.132150 1 Au d -1 + 51 0.102629 1 Au d -2 56 0.088324 1 Au d -2 + 64 0.049136 1 Au d 1 65 -0.041786 1 Au d 2 + + Vector 13 Occ=1.000000D+00 E=-8.166281D+01 + MO Center= -5.4D-17, -4.7D-18, 5.1D-17, r^2= 9.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.442432 1 Au d 2 60 0.380761 1 Au d 2 + 54 0.360035 1 Au d 1 59 0.309849 1 Au d 1 + 52 -0.098532 1 Au d -1 57 -0.084797 1 Au d -1 + 51 -0.082837 1 Au d -2 56 -0.071290 1 Au d -2 + 65 0.051495 1 Au d 2 64 0.041905 1 Au d 1 + + Vector 14 Occ=1.000000D+00 E=-8.166281D+01 + MO Center= 1.3D-16, 2.0D-17, -7.6D-17, r^2= 9.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.458048 1 Au d -2 56 0.394201 1 Au d -2 + 53 -0.343317 1 Au d 0 58 -0.295461 1 Au d 0 + 55 0.111906 1 Au d 2 60 0.096307 1 Au d 2 + 61 0.053313 1 Au d -2 54 -0.041743 1 Au d 1 + 63 -0.039959 1 Au d 0 59 -0.035924 1 Au d 1 + + Vector 15 Occ=1.000000D+00 E=-2.727909D+01 + MO Center= -5.1D-17, 8.0D-17, 4.1D-18, r^2= 5.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -1.038165 1 Au s 10 1.009042 1 Au s + 9 0.674699 1 Au s 12 -0.631592 1 Au s + 8 -0.431641 1 Au s 7 -0.249841 1 Au s + 5 0.053337 1 Au s 4 0.038750 1 Au s + + Vector 16 Occ=1.000000D+00 E=-2.047519D+01 + MO Center= -8.9D-17, 3.8D-17, -5.4D-16, r^2= 6.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.879490 1 Au py 28 -0.627543 1 Au py + 31 0.166320 1 Au py 22 0.155381 1 Au py + 37 0.105990 1 Au py 19 0.102176 1 Au py + 33 0.073967 1 Au px 25 -0.059042 1 Au py + 27 -0.052778 1 Au px + + Vector 17 Occ=1.000000D+00 E=-2.047519D+01 + MO Center= -1.5D-16, 9.6D-18, 3.5D-16, r^2= 6.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.878128 1 Au px 27 -0.626571 1 Au px + 30 0.166062 1 Au px 21 0.155140 1 Au px + 36 0.105826 1 Au px 18 0.102018 1 Au px + 34 -0.073906 1 Au py 24 -0.058951 1 Au px + 28 0.052734 1 Au py 35 0.049027 1 Au pz + + Vector 18 Occ=1.000000D+00 E=-2.047519D+01 + MO Center= -1.9D-16, 3.3D-16, -8.4D-17, r^2= 6.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.881232 1 Au pz 29 -0.628786 1 Au pz + 32 0.166649 1 Au pz 23 0.155689 1 Au pz + 38 0.106200 1 Au pz 20 0.102378 1 Au pz + 26 -0.059159 1 Au pz 33 -0.048934 1 Au px + 27 0.034916 1 Au px + + Vector 19 Occ=1.000000D+00 E=-1.228734D+01 + MO Center= 1.0D-16, -1.5D-16, -4.2D-17, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.602649 1 Au d -2 66 0.475815 1 Au d -2 + 51 -0.303947 1 Au d -2 56 -0.132452 1 Au d -2 + 62 -0.100722 1 Au d -1 64 0.097484 1 Au d 1 + 65 0.090303 1 Au d 2 67 -0.079524 1 Au d -1 + 69 0.076967 1 Au d 1 70 0.071298 1 Au d 2 + + Vector 20 Occ=1.000000D+00 E=-1.228734D+01 + MO Center= 3.5D-16, -2.6D-16, 5.4D-17, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.621430 1 Au d 0 68 0.490643 1 Au d 0 + 53 -0.313419 1 Au d 0 58 -0.136580 1 Au d 0 + 64 -0.063138 1 Au d 1 69 -0.049850 1 Au d 1 + 54 0.031844 1 Au d 1 61 0.027898 1 Au d -2 + + Vector 21 Occ=1.000000D+00 E=-1.228734D+01 + MO Center= -1.2D-16, 2.3D-16, -1.2D-16, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.552218 1 Au d 1 69 0.435998 1 Au d 1 + 54 -0.278512 1 Au d 1 65 -0.279675 1 Au d 2 + 70 -0.220815 1 Au d 2 55 0.141055 1 Au d 2 + 59 -0.121369 1 Au d 1 63 0.066345 1 Au d 0 + 60 0.061468 1 Au d 2 68 0.052382 1 Au d 0 + + Vector 22 Occ=1.000000D+00 E=-1.228734D+01 + MO Center= 2.0D-16, -3.5D-16, -7.3D-17, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.542775 1 Au d 2 70 0.428542 1 Au d 2 + 55 -0.273749 1 Au d 2 64 0.253505 1 Au d 1 + 69 0.200152 1 Au d 1 62 0.151735 1 Au d -1 + 54 -0.127856 1 Au d 1 60 -0.119293 1 Au d 2 + 67 0.119800 1 Au d -1 61 -0.096610 1 Au d -2 + + Vector 23 Occ=1.000000D+00 E=-1.228734D+01 + MO Center= 2.2D-16, 1.3D-17, 6.4D-16, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.596446 1 Au d -1 67 0.470917 1 Au d -1 + 52 -0.300818 1 Au d -1 57 -0.131089 1 Au d -1 + 61 0.129178 1 Au d -2 66 0.101991 1 Au d -2 + 65 -0.099927 1 Au d 2 64 -0.093061 1 Au d 1 + 70 -0.078896 1 Au d 2 69 -0.073475 1 Au d 1 + + Vector 24 Occ=1.000000D+00 E=-4.132970D+00 + MO Center= -1.1D-16, 3.9D-16, 3.5D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.938504 1 Au s 11 0.888669 1 Au s + 12 0.790698 1 Au s 14 -0.624266 1 Au s + 10 -0.592705 1 Au s 9 -0.348379 1 Au s + 8 0.203991 1 Au s 7 0.114454 1 Au s + 15 -0.038071 1 Au s + + Vector 25 Occ=1.000000D+00 E=-3.168900D+00 + MO Center= -2.0D-16, -4.5D-16, 1.0D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.979704 1 Au f -2 99 0.069465 1 Au f -2 + + Vector 26 Occ=1.000000D+00 E=-3.168900D+00 + MO Center= -5.5D-17, 9.1D-17, -2.9D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.721718 1 Au f 3 95 0.662467 1 Au f 1 + 104 0.051173 1 Au f 3 102 0.046972 1 Au f 1 + + Vector 27 Occ=1.000000D+00 E=-3.168900D+00 + MO Center= -2.0D-16, -3.5D-17, -1.2D-16, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.979673 1 Au f 0 101 0.069463 1 Au f 0 + + Vector 28 Occ=1.000000D+00 E=-3.168900D+00 + MO Center= -1.9D-16, 3.4D-17, -5.2D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.715618 1 Au f 1 97 -0.656152 1 Au f 3 + 91 0.095737 1 Au f -3 96 0.079195 1 Au f 2 + 102 0.050740 1 Au f 1 104 -0.046524 1 Au f 3 + 93 -0.041177 1 Au f -1 + + Vector 29 Occ=1.000000D+00 E=-3.168900D+00 + MO Center= 1.1D-16, -4.6D-17, -4.7D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.820637 1 Au f 2 93 -0.474281 1 Au f -1 + 91 0.222609 1 Au f -3 95 -0.080417 1 Au f 1 + 97 0.073539 1 Au f 3 103 0.058186 1 Au f 2 + 100 -0.033628 1 Au f -1 + + Vector 30 Occ=1.000000D+00 E=-3.168900D+00 + MO Center= 1.3D-17, 2.7D-18, 7.4D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.852226 1 Au f -1 96 0.430515 1 Au f 2 + 91 0.218566 1 Au f -3 100 0.060426 1 Au f -1 + 103 0.030525 1 Au f 2 + + Vector 31 Occ=1.000000D+00 E=-3.168900D+00 + MO Center= 7.2D-17, -1.2D-16, 1.5D-17, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.923740 1 Au f -3 96 -0.307798 1 Au f 2 + 93 -0.083050 1 Au f -1 98 0.065497 1 Au f -3 + 97 0.053440 1 Au f 3 95 -0.045306 1 Au f 1 + + Vector 32 Occ=1.000000D+00 E=-2.310831D+00 + MO Center= -1.1D-15, 2.4D-15, 1.0D-15, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.655474 1 Au py 34 -0.557471 1 Au py + 37 0.325022 1 Au py 41 -0.304377 1 Au pz + 35 0.258868 1 Au pz 28 0.256379 1 Au py + 38 -0.150928 1 Au pz 43 0.142356 1 Au py + 29 -0.119052 1 Au pz 31 -0.117761 1 Au py + + Vector 33 Occ=1.000000D+00 E=-2.310831D+00 + MO Center= -6.8D-17, 8.8D-16, -9.4D-16, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.665772 1 Au pz 35 -0.566229 1 Au pz + 38 0.330129 1 Au pz 40 0.300354 1 Au py + 29 0.260407 1 Au pz 34 -0.255446 1 Au py + 37 0.148933 1 Au py 44 0.144592 1 Au pz + 32 -0.119612 1 Au pz 28 0.117479 1 Au py + + Vector 34 Occ=1.000000D+00 E=-2.310831D+00 + MO Center= -2.2D-15, -7.9D-16, 4.8D-16, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.721003 1 Au px 33 -0.613202 1 Au px + 36 0.357516 1 Au px 27 0.282009 1 Au px + 42 0.156587 1 Au px 30 -0.129534 1 Au px + 40 0.126696 1 Au py 34 -0.107753 1 Au py + 21 -0.063527 1 Au px 37 0.062823 1 Au py + + Vector 35 Occ=1.000000D+00 E=-2.935357D-01 + MO Center= 2.7D-15, -1.6D-15, -5.9D-15, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.496706 1 Au d 0 73 0.446527 1 Au d 0 + 83 0.253492 1 Au d 0 63 -0.237105 1 Au d 0 + 68 -0.098005 1 Au d 0 53 0.094195 1 Au d 0 + 88 0.054543 1 Au d 0 58 0.032790 1 Au d 0 + + Vector 36 Occ=1.000000D+00 E=-2.935357D-01 + MO Center= 8.3D-15, 3.6D-15, 2.9D-15, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.466701 1 Au d -2 71 0.419553 1 Au d -2 + 81 0.238179 1 Au d -2 61 -0.222782 1 Au d -2 + 80 -0.169946 1 Au d 2 75 -0.152777 1 Au d 2 + 66 -0.092085 1 Au d -2 51 0.088505 1 Au d -2 + 85 -0.086731 1 Au d 2 65 0.081125 1 Au d 2 + + Vector 37 Occ=1.000000D+00 E=-2.935357D-01 + MO Center= -1.1D-15, 3.1D-16, -2.4D-15, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.427399 1 Au d -1 72 0.384222 1 Au d -1 + 79 0.251423 1 Au d 1 74 0.226024 1 Au d 1 + 82 0.218122 1 Au d -1 62 -0.204022 1 Au d -1 + 84 0.128313 1 Au d 1 64 -0.120018 1 Au d 1 + 67 -0.084330 1 Au d -1 52 0.081052 1 Au d -1 + + Vector 38 Occ=1.000000D+00 E=-2.935357D-01 + MO Center= -4.9D-17, 2.5D-17, -4.5D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.425927 1 Au d 1 74 0.382899 1 Au d 1 + 77 -0.252975 1 Au d -1 72 -0.227419 1 Au d -1 + 84 0.217370 1 Au d 1 64 -0.203319 1 Au d 1 + 82 -0.129105 1 Au d -1 62 0.120759 1 Au d -1 + 69 -0.084040 1 Au d 1 54 0.080773 1 Au d 1 + + Vector 39 Occ=1.000000D+00 E=-2.935357D-01 + MO Center= 3.3D-15, -4.9D-15, 3.8D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.464848 1 Au d 2 75 0.417888 1 Au d 2 + 85 0.237233 1 Au d 2 65 -0.221898 1 Au d 2 + 76 0.168875 1 Au d -2 71 0.151815 1 Au d -2 + 70 -0.091719 1 Au d 2 55 0.088154 1 Au d 2 + 81 0.086185 1 Au d -2 61 -0.080614 1 Au d -2 + + Vector 40 Occ=0.000000D+00 E=-1.686999D-01 + MO Center= 1.6D-15, 3.7D-15, 5.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.811184 1 Au s 14 -0.470825 1 Au s + 13 -0.390306 1 Au s 11 0.278798 1 Au s + 12 0.262396 1 Au s 16 0.246644 1 Au s + 15 0.188547 1 Au s 10 -0.174329 1 Au s + 9 -0.097896 1 Au s 8 0.056661 1 Au s + + Vector 41 Occ=0.000000D+00 E= 6.408571D-03 + MO Center= -1.2D-14, 3.7D-15, -5.3D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.011379 1 Au pz 41 -0.222720 1 Au pz + 35 0.116333 1 Au pz 44 0.086664 1 Au pz + 38 -0.074263 1 Au pz 29 -0.052731 1 Au pz + 47 -0.037773 1 Au pz 48 -0.028204 1 Au px + 32 0.026694 1 Au pz + + Vector 42 Occ=0.000000D+00 E= 6.408571D-03 + MO Center= 1.2D-14, 1.1D-14, 3.5D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.988907 1 Au px 39 -0.217771 1 Au px + 49 -0.212659 1 Au py 33 0.113748 1 Au px + 42 0.084739 1 Au px 36 -0.072613 1 Au px + 27 -0.051559 1 Au px 40 0.046830 1 Au py + 45 -0.036934 1 Au px 50 0.032413 1 Au pz + + Vector 43 Occ=0.000000D+00 E= 6.408571D-03 + MO Center= 1.1D-14, -5.2D-15, -1.1D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.989171 1 Au py 40 -0.217829 1 Au py + 48 0.213258 1 Au px 34 0.113779 1 Au py + 43 0.084761 1 Au py 37 -0.072632 1 Au py + 28 -0.051573 1 Au py 39 -0.046962 1 Au px + 46 -0.036944 1 Au py 31 0.026107 1 Au py + + Vector 44 Occ=0.000000D+00 E= 1.679632D-01 + MO Center= -4.7D-15, 4.7D-15, 5.5D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 1.154194 1 Au d 0 83 -0.307133 1 Au d 0 + 73 -0.150359 1 Au d 0 78 -0.075535 1 Au d 0 + 63 0.064901 1 Au d 0 68 0.031675 1 Au d 0 + 53 -0.026179 1 Au d 0 + + Vector 45 Occ=0.000000D+00 E= 1.679632D-01 + MO Center= 1.6D-15, -3.6D-15, -7.9D-15, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 1.050246 1 Au d -1 89 0.478692 1 Au d 1 + 82 -0.279472 1 Au d -1 72 -0.136818 1 Au d -1 + 84 -0.127381 1 Au d 1 77 -0.068732 1 Au d -1 + 74 -0.062360 1 Au d 1 62 0.059056 1 Au d -1 + 79 -0.031327 1 Au d 1 67 0.028822 1 Au d -1 + + Vector 46 Occ=0.000000D+00 E= 1.679632D-01 + MO Center= 2.0D-14, 8.7D-15, 1.3D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 1.050246 1 Au d 1 87 -0.478692 1 Au d -1 + 84 -0.279472 1 Au d 1 74 -0.136818 1 Au d 1 + 82 0.127381 1 Au d -1 79 -0.068732 1 Au d 1 + 72 0.062360 1 Au d -1 64 0.059056 1 Au d 1 + 77 0.031327 1 Au d -1 69 0.028822 1 Au d 1 + + Vector 47 Occ=0.000000D+00 E= 1.679632D-01 + MO Center= 4.3D-15, 9.3D-15, 4.1D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.960064 1 Au d 2 86 0.640657 1 Au d -2 + 85 -0.255474 1 Au d 2 81 -0.170480 1 Au d -2 + 75 -0.125070 1 Au d 2 71 -0.083460 1 Au d -2 + 80 -0.062830 1 Au d 2 65 0.053985 1 Au d 2 + 76 -0.041927 1 Au d -2 61 0.036025 1 Au d -2 + + Vector 48 Occ=0.000000D+00 E= 1.679632D-01 + MO Center= -4.3D-15, -1.5D-14, 1.4D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.960064 1 Au d -2 90 -0.640657 1 Au d 2 + 81 -0.255474 1 Au d -2 85 0.170480 1 Au d 2 + 71 -0.125070 1 Au d -2 75 0.083460 1 Au d 2 + 76 -0.062830 1 Au d -2 61 0.053985 1 Au d -2 + 80 0.041927 1 Au d 2 65 -0.036025 1 Au d 2 + + Vector 49 Occ=0.000000D+00 E= 1.915609D-01 + MO Center= 6.6D-15, 4.7D-15, 1.2D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.248903 1 Au s 17 -2.805427 1 Au s + 15 -1.791891 1 Au s 13 -0.719304 1 Au s + 14 0.411985 1 Au s 12 0.386985 1 Au s + 11 0.177046 1 Au s 10 -0.123841 1 Au s + 9 -0.095286 1 Au s 8 0.053184 1 Au s + + Vector 50 Occ=0.000000D+00 E= 3.200701D-01 + MO Center= -1.3D-15, -8.6D-15, 1.5D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.924464 1 Au py 49 -1.291485 1 Au py + 45 -1.055311 1 Au px 48 0.708206 1 Au px + 43 -0.511701 1 Au py 42 0.280600 1 Au px + 34 0.193747 1 Au py 37 -0.186257 1 Au py + 40 -0.115479 1 Au py 33 -0.106245 1 Au px + + Vector 51 Occ=0.000000D+00 E= 3.200701D-01 + MO Center= -5.0D-15, 3.8D-15, -9.1D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 2.193853 1 Au pz 50 -1.472269 1 Au pz + 44 -0.583330 1 Au pz 35 0.220869 1 Au pz + 38 -0.212330 1 Au pz 41 -0.131644 1 Au pz + 29 -0.082949 1 Au pz 45 -0.057273 1 Au px + 48 0.038435 1 Au px 32 0.034147 1 Au pz + + Vector 52 Occ=0.000000D+00 E= 3.200701D-01 + MO Center= -3.4D-14, -4.9D-15, -1.1D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.923611 1 Au px 48 -1.290913 1 Au px + 46 1.054852 1 Au py 49 -0.707899 1 Au py + 42 -0.511475 1 Au px 43 -0.280478 1 Au py + 33 0.193662 1 Au px 36 -0.186175 1 Au px + 39 -0.115428 1 Au px 34 0.106198 1 Au py + + Vector 53 Occ=0.000000D+00 E= 7.808725D-01 + MO Center= 1.2D-15, -3.3D-15, -3.2D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 1.477728 1 Au d -1 84 -0.759262 1 Au d 1 + 87 -0.708686 1 Au d -1 77 -0.665689 1 Au d -1 + 89 0.364125 1 Au d 1 79 0.342033 1 Au d 1 + 72 -0.212616 1 Au d -1 62 0.145474 1 Au d -1 + 74 0.109243 1 Au d 1 64 -0.074745 1 Au d 1 + + Vector 54 Occ=0.000000D+00 E= 7.808725D-01 + MO Center= 4.3D-15, -5.2D-15, -1.5D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 1.477728 1 Au d 1 82 0.759262 1 Au d -1 + 89 -0.708686 1 Au d 1 79 -0.665689 1 Au d 1 + 87 -0.364125 1 Au d -1 77 -0.342033 1 Au d -1 + 74 -0.212616 1 Au d 1 64 0.145474 1 Au d 1 + 72 -0.109243 1 Au d -1 62 0.074745 1 Au d -1 + + Vector 55 Occ=0.000000D+00 E= 7.808725D-01 + MO Center= -2.5D-15, 6.0D-16, 2.7D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -1.225662 1 Au d 2 81 1.121566 1 Au d -2 + 90 0.587800 1 Au d 2 80 0.552138 1 Au d 2 + 86 -0.537879 1 Au d -2 76 -0.505245 1 Au d -2 + 75 0.176349 1 Au d 2 71 -0.161371 1 Au d -2 + 65 -0.120659 1 Au d 2 61 0.110412 1 Au d -2 + + Vector 56 Occ=0.000000D+00 E= 7.808725D-01 + MO Center= 2.4D-15, 4.3D-15, 2.6D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.225662 1 Au d -2 85 1.121566 1 Au d 2 + 86 -0.587800 1 Au d -2 76 -0.552138 1 Au d -2 + 90 -0.537879 1 Au d 2 80 -0.505245 1 Au d 2 + 71 -0.176349 1 Au d -2 75 -0.161371 1 Au d 2 + 61 0.120659 1 Au d -2 65 0.110412 1 Au d 2 + + Vector 57 Occ=0.000000D+00 E= 7.808725D-01 + MO Center= 3.9D-16, 1.4D-16, 6.3D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.661372 1 Au d 0 88 -0.796758 1 Au d 0 + 78 -0.748417 1 Au d 0 73 -0.239039 1 Au d 0 + 63 0.163552 1 Au d 0 53 -0.061060 1 Au d 0 + 68 0.034234 1 Au d 0 + + Vector 58 Occ=0.000000D+00 E= 9.846654D-01 + MO Center= -7.7D-16, -1.9D-16, -1.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.961521 1 Au f 0 94 -0.101739 1 Au f 0 + 101 0.072015 1 Au f 0 + + Vector 59 Occ=0.000000D+00 E= 9.846654D-01 + MO Center= -8.4D-15, -9.0D-17, -7.2D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.936801 1 Au f -2 110 0.216627 1 Au f 2 + 92 -0.099123 1 Au f -2 99 0.070163 1 Au f -2 + + Vector 60 Occ=0.000000D+00 E= 9.846654D-01 + MO Center= 9.5D-16, -4.9D-15, -1.3D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.936801 1 Au f 2 106 -0.216627 1 Au f -2 + 96 -0.099123 1 Au f 2 103 0.070163 1 Au f 2 + + Vector 61 Occ=0.000000D+00 E= 9.846654D-01 + MO Center= 8.1D-16, -2.4D-15, 1.6D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.960474 1 Au f -3 91 -0.101628 1 Au f -3 + 98 0.071936 1 Au f -3 107 0.043460 1 Au f -1 + + Vector 62 Occ=0.000000D+00 E= 9.846654D-01 + MO Center= -3.3D-16, -5.7D-16, -2.9D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.788437 1 Au f -1 109 -0.549024 1 Au f 1 + 93 -0.083425 1 Au f -1 100 0.059051 1 Au f -1 + 95 0.058092 1 Au f 1 102 -0.041120 1 Au f 1 + 105 -0.035361 1 Au f -3 + + Vector 63 Occ=0.000000D+00 E= 9.846654D-01 + MO Center= 4.7D-16, -4.3D-16, 2.1D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.789272 1 Au f 1 107 0.548037 1 Au f -1 + 95 -0.083513 1 Au f 1 102 0.059114 1 Au f 1 + 93 -0.057988 1 Au f -1 100 0.041046 1 Au f -1 + + Vector 64 Occ=0.000000D+00 E= 9.846654D-01 + MO Center= -1.1D-15, -1.3D-15, 1.9D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.961026 1 Au f 3 97 -0.101687 1 Au f 3 + 104 0.071978 1 Au f 3 107 -0.025627 1 Au f -1 + + Vector 65 Occ=0.000000D+00 E= 1.151922D+00 + MO Center= -6.2D-15, 1.6D-15, -6.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.105505 1 Au s 16 -6.397479 1 Au s + 14 -4.559957 1 Au s 17 2.096831 1 Au s + 13 0.694039 1 Au s 11 0.682981 1 Au s + 10 -0.370830 1 Au s 12 -0.126030 1 Au s + 9 -0.115268 1 Au s 8 0.073019 1 Au s + + Vector 66 Occ=0.000000D+00 E= 1.486959D+00 + MO Center= 3.6D-15, -1.1D-15, -8.0D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.963472 1 Au px 45 -2.221343 1 Au px + 39 -1.618922 1 Au px 43 -1.479629 1 Au py + 46 1.109092 1 Au py 40 0.808310 1 Au py + 48 0.766176 1 Au px 49 -0.382543 1 Au py + 33 0.268532 1 Au px 27 -0.160390 1 Au px + + Vector 67 Occ=0.000000D+00 E= 1.486959D+00 + MO Center= -5.5D-16, 7.7D-16, -2.5D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.929507 1 Au py 46 -2.195883 1 Au py + 40 -1.600367 1 Au py 42 1.462696 1 Au px + 45 -1.096399 1 Au px 39 -0.799060 1 Au px + 49 0.757394 1 Au py 44 0.499983 1 Au pz + 48 0.378165 1 Au px 47 -0.374774 1 Au pz + + Vector 68 Occ=0.000000D+00 E= 1.486959D+00 + MO Center= -9.0D-16, -3.5D-16, 3.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.274369 1 Au pz 47 -2.454382 1 Au pz + 41 -1.788763 1 Au pz 50 0.846555 1 Au pz + 43 -0.447392 1 Au py 46 0.335354 1 Au py + 35 0.296704 1 Au pz 40 0.244407 1 Au py + 42 -0.223210 1 Au px 29 -0.177216 1 Au pz + + Vector 69 Occ=0.000000D+00 E= 2.934161D+00 + MO Center= -4.9D-16, -2.9D-16, -1.1D-15, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.216918 1 Au f 2 110 -0.685364 1 Au f 2 + 96 -0.338165 1 Au f 2 + + Vector 70 Occ=0.000000D+00 E= 2.934161D+00 + MO Center= -5.7D-16, -2.4D-16, 4.1D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.216918 1 Au f -2 106 -0.685364 1 Au f -2 + 92 -0.338165 1 Au f -2 + + Vector 71 Occ=0.000000D+00 E= 2.934161D+00 + MO Center= -6.4D-17, -2.2D-16, 8.7D-17, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 1.216918 1 Au f 0 108 -0.685364 1 Au f 0 + 94 -0.338165 1 Au f 0 + + Vector 72 Occ=0.000000D+00 E= 2.934161D+00 + MO Center= -2.0D-17, 3.6D-16, 1.3D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.201471 1 Au f -3 105 -0.676665 1 Au f -3 + 91 -0.333873 1 Au f -3 100 0.189707 1 Au f -1 + 107 -0.106842 1 Au f -1 93 -0.052717 1 Au f -1 + 104 -0.036702 1 Au f 3 + + Vector 73 Occ=0.000000D+00 E= 2.934161D+00 + MO Center= 5.7D-16, 1.8D-16, -9.9D-17, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 1.204761 1 Au f 3 111 -0.678518 1 Au f 3 + 97 -0.334787 1 Au f 3 102 -0.167181 1 Au f 1 + 109 0.094156 1 Au f 1 95 0.046457 1 Au f 1 + 98 0.034775 1 Au f -3 + + Vector 74 Occ=0.000000D+00 E= 2.934161D+00 + MO Center= 3.6D-17, -3.5D-16, -2.2D-15, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 1.140511 1 Au f -1 107 -0.642332 1 Au f -1 + 102 0.381918 1 Au f 1 93 -0.316933 1 Au f -1 + 109 -0.215095 1 Au f 1 98 -0.180194 1 Au f -3 + 95 -0.106130 1 Au f 1 105 0.101485 1 Au f -3 + 91 0.050073 1 Au f -3 104 0.042350 1 Au f 3 + + Vector 75 Occ=0.000000D+00 E= 2.934161D+00 + MO Center= -8.1D-17, -3.3D-17, 3.3D-18, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.143267 1 Au f 1 109 -0.643884 1 Au f 1 + 100 -0.379283 1 Au f -1 95 -0.317698 1 Au f 1 + 107 0.213611 1 Au f -1 104 0.162169 1 Au f 3 + 93 0.105398 1 Au f -1 111 -0.091333 1 Au f 3 + 98 0.060631 1 Au f -3 97 -0.045064 1 Au f 3 + + Vector 76 Occ=0.000000D+00 E= 3.091226D+00 + MO Center= 1.1D-16, 5.5D-16, 1.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 1.479649 1 Au d -1 72 -1.233554 1 Au d -1 + 79 1.112673 1 Au d 1 74 -0.927613 1 Au d 1 + 82 -0.835595 1 Au d -1 84 -0.628355 1 Au d 1 + 87 0.279342 1 Au d -1 62 0.246072 1 Au d -1 + 89 0.210061 1 Au d 1 64 0.185042 1 Au d 1 + + Vector 77 Occ=0.000000D+00 E= 3.091226D+00 + MO Center= 8.5D-16, 4.4D-16, 4.1D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.479649 1 Au d 1 74 -1.233554 1 Au d 1 + 77 -1.112673 1 Au d -1 72 0.927613 1 Au d -1 + 84 -0.835595 1 Au d 1 82 0.628355 1 Au d -1 + 89 0.279342 1 Au d 1 64 0.246072 1 Au d 1 + 87 -0.210061 1 Au d -1 62 -0.185042 1 Au d -1 + + Vector 78 Occ=0.000000D+00 E= 3.091226D+00 + MO Center= -2.1D-16, -7.1D-16, -3.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.845023 1 Au d 2 75 -1.538159 1 Au d 2 + 85 -1.041931 1 Au d 2 90 0.348321 1 Au d 2 + 65 0.306835 1 Au d 2 70 0.231850 1 Au d 2 + 76 -0.152618 1 Au d -2 55 -0.127951 1 Au d 2 + 71 0.127235 1 Au d -2 81 0.086187 1 Au d -2 + + Vector 79 Occ=0.000000D+00 E= 3.091226D+00 + MO Center= 8.7D-17, -2.1D-15, -3.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.845023 1 Au d -2 71 -1.538159 1 Au d -2 + 81 -1.041931 1 Au d -2 86 0.348321 1 Au d -2 + 61 0.306835 1 Au d -2 66 0.231850 1 Au d -2 + 80 0.152618 1 Au d 2 51 -0.127951 1 Au d -2 + 75 -0.127235 1 Au d 2 85 -0.086187 1 Au d 2 + + Vector 80 Occ=0.000000D+00 E= 3.091226D+00 + MO Center= -1.0D-16, 2.9D-16, -9.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.851324 1 Au d 0 73 -1.543412 1 Au d 0 + 83 -1.045490 1 Au d 0 88 0.349511 1 Au d 0 + 63 0.307883 1 Au d 0 68 0.232641 1 Au d 0 + 53 -0.128388 1 Au d 0 58 -0.033720 1 Au d 0 + + Vector 81 Occ=0.000000D+00 E= 4.552405D+00 + MO Center= -4.5D-15, 1.1D-16, 5.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.114555 1 Au s 13 -9.121010 1 Au s + 15 -8.323895 1 Au s 16 4.092965 1 Au s + 12 3.708556 1 Au s 17 -1.104593 1 Au s + 9 -0.461957 1 Au s 8 0.236068 1 Au s + 10 -0.160431 1 Au s 7 0.071504 1 Au s + + Vector 82 Occ=0.000000D+00 E= 6.581303D+00 + MO Center= 1.1D-16, 4.9D-17, -4.4D-15, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 -3.727544 1 Au pz 38 3.588374 1 Au pz + 44 2.464516 1 Au pz 35 -1.714625 1 Au pz + 47 -1.194259 1 Au pz 50 0.368350 1 Au pz + 29 0.328707 1 Au pz 23 -0.088178 1 Au pz + 26 0.057635 1 Au pz 20 -0.053807 1 Au pz + + Vector 83 Occ=0.000000D+00 E= 6.581303D+00 + MO Center= 4.6D-15, -1.6D-15, 6.8D-17, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -3.487048 1 Au px 36 3.356857 1 Au px + 42 2.305508 1 Au px 33 -1.604000 1 Au px + 40 1.317228 1 Au py 37 -1.268049 1 Au py + 45 -1.117207 1 Au px 43 -0.870903 1 Au py + 34 0.605909 1 Au py 46 0.422024 1 Au py + + Vector 84 Occ=0.000000D+00 E= 6.581303D+00 + MO Center= 7.0D-16, 2.1D-15, 1.2D-16, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 -3.487054 1 Au py 37 3.356863 1 Au py + 43 2.305513 1 Au py 34 -1.604003 1 Au py + 39 -1.317226 1 Au px 36 1.268046 1 Au px + 46 -1.117209 1 Au py 42 0.870901 1 Au px + 33 -0.605908 1 Au px 45 -0.422023 1 Au px + + Vector 85 Occ=0.000000D+00 E= 1.481578D+01 + MO Center= -2.2D-16, 2.0D-16, -4.3D-17, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.469782 1 Au d -1 69 1.358813 1 Au d 1 + 72 -1.106933 1 Au d -1 74 -1.023359 1 Au d 1 + 62 -1.001214 1 Au d -1 64 -0.925622 1 Au d 1 + 77 0.590095 1 Au d -1 79 0.545542 1 Au d 1 + 82 -0.266613 1 Au d -1 84 -0.246484 1 Au d 1 + + Vector 86 Occ=0.000000D+00 E= 1.481578D+01 + MO Center= 5.7D-17, -1.9D-17, -9.2D-17, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.468823 1 Au d 1 67 1.357855 1 Au d -1 + 74 1.106210 1 Au d 1 72 -1.022638 1 Au d -1 + 64 1.000560 1 Au d 1 62 -0.924969 1 Au d -1 + 79 -0.589709 1 Au d 1 77 0.545158 1 Au d -1 + 84 0.266439 1 Au d 1 82 -0.246310 1 Au d -1 + + Vector 87 Occ=0.000000D+00 E= 1.481578D+01 + MO Center= -7.6D-17, -9.5D-17, 2.1D-18, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.000171 1 Au d 2 75 -1.506383 1 Au d 2 + 65 -1.362514 1 Au d 2 80 0.803038 1 Au d 2 + 85 -0.362824 1 Au d 2 55 0.306592 1 Au d 2 + 60 0.136039 1 Au d 2 90 0.120533 1 Au d 2 + 69 0.052971 1 Au d 1 67 -0.050864 1 Au d -1 + + Vector 88 Occ=0.000000D+00 E= 1.481578D+01 + MO Center= -1.6D-16, -4.3D-17, -4.0D-17, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.001509 1 Au d -2 71 -1.507391 1 Au d -2 + 61 -1.363425 1 Au d -2 76 0.803575 1 Au d -2 + 81 -0.363066 1 Au d -2 51 0.306797 1 Au d -2 + 56 0.136130 1 Au d -2 86 0.120613 1 Au d -2 + + Vector 89 Occ=0.000000D+00 E= 1.481578D+01 + MO Center= 1.7D-17, 1.1D-17, -6.2D-17, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.001657 1 Au d 0 73 -1.507503 1 Au d 0 + 63 -1.363527 1 Au d 0 78 0.803634 1 Au d 0 + 83 -0.363093 1 Au d 0 53 0.306820 1 Au d 0 + 58 0.136140 1 Au d 0 88 0.120622 1 Au d 0 + + Vector 90 Occ=0.000000D+00 E= 1.884285D+01 + MO Center= -1.8D-17, -9.2D-16, 7.3D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 12.475086 1 Au s 13 -11.092104 1 Au s + 11 -9.365024 1 Au s 14 7.559011 1 Au s + 15 -4.276291 1 Au s 10 3.670439 1 Au s + 16 1.927061 1 Au s 17 -0.516203 1 Au s + 7 -0.338835 1 Au s 9 -0.122844 1 Au s + + Vector 91 Occ=0.000000D+00 E= 3.666352D+01 + MO Center= -1.3D-16, 7.8D-17, 1.7D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -3.054306 1 Au px 30 2.914120 1 Au px + 34 2.285932 1 Au py 36 2.205189 1 Au px + 31 -2.181012 1 Au py 37 -1.650428 1 Au py + 27 -1.457507 1 Au px 39 -1.312667 1 Au px + 28 1.090841 1 Au py 40 0.982439 1 Au py + + Vector 92 Occ=0.000000D+00 E= 3.666352D+01 + MO Center= 5.0D-16, 7.4D-16, 1.3D-17, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -3.054295 1 Au py 31 2.914110 1 Au py + 33 -2.285922 1 Au px 37 2.205181 1 Au py + 30 2.181003 1 Au px 36 1.650421 1 Au px + 28 -1.457502 1 Au py 40 -1.312663 1 Au py + 27 -1.090836 1 Au px 39 -0.982434 1 Au px + + Vector 93 Occ=0.000000D+00 E= 3.666352D+01 + MO Center= -1.4D-17, -5.0D-19, -6.2D-16, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -3.814991 1 Au pz 32 3.639891 1 Au pz + 38 2.754399 1 Au pz 29 -1.820504 1 Au pz + 41 -1.639592 1 Au pz 44 0.885313 1 Au pz + 47 -0.418155 1 Au pz 23 0.177440 1 Au pz + 20 0.145588 1 Au pz 50 0.131317 1 Au pz + + Vector 94 Occ=0.000000D+00 E= 8.747839D+01 + MO Center= -2.7D-17, -4.5D-17, -1.2D-17, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 12.303551 1 Au s 11 -11.402452 1 Au s + 9 -8.856030 1 Au s 12 8.329423 1 Au s + 13 -5.393840 1 Au s 14 3.265658 1 Au s + 8 3.224105 1 Au s 15 -1.812218 1 Au s + 16 0.825299 1 Au s 6 0.317881 1 Au s + + Vector 95 Occ=0.000000D+00 E= 8.963668D+01 + MO Center= -3.1D-18, 2.2D-17, 6.4D-19, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.780800 1 Au d 2 65 -1.503481 1 Au d 2 + 55 -1.078005 1 Au d 2 70 0.876793 1 Au d 2 + 75 -0.448991 1 Au d 2 80 0.220771 1 Au d 2 + 85 -0.101128 1 Au d 2 90 0.034249 1 Au d 2 + + Vector 96 Occ=0.000000D+00 E= 8.963668D+01 + MO Center= -3.9D-17, -4.4D-18, -2.6D-18, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.756390 1 Au d -2 61 -1.482872 1 Au d -2 + 51 -1.063228 1 Au d -2 66 0.864774 1 Au d -2 + 71 -0.442837 1 Au d -2 58 0.239747 1 Au d 0 + 76 0.217745 1 Au d -2 63 -0.202412 1 Au d 0 + 59 -0.161739 1 Au d 1 53 -0.145131 1 Au d 0 + + Vector 97 Occ=0.000000D+00 E= 8.963668D+01 + MO Center= 1.2D-18, 4.5D-18, -2.1D-17, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 1.630628 1 Au d -1 62 -1.376694 1 Au d -1 + 52 -0.987098 1 Au d -1 67 0.802854 1 Au d -1 + 59 -0.715265 1 Au d 1 64 0.603878 1 Au d 1 + 54 0.432984 1 Au d 1 72 -0.411128 1 Au d -1 + 69 -0.352167 1 Au d 1 77 0.202154 1 Au d -1 + + Vector 98 Occ=0.000000D+00 E= 8.963668D+01 + MO Center= -2.9D-17, 1.0D-17, -1.6D-17, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.388443 1 Au d 0 63 -1.172224 1 Au d 0 + 59 1.024780 1 Au d 1 64 -0.865194 1 Au d 1 + 53 -0.840492 1 Au d 0 68 0.683612 1 Au d 0 + 54 -0.620349 1 Au d 1 69 0.504560 1 Au d 1 + 57 0.431977 1 Au d -1 62 -0.364707 1 Au d -1 + + Vector 99 Occ=0.000000D+00 E= 8.963668D+01 + MO Center= 8.5D-18, -1.3D-17, -1.0D-17, r^2= 4.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.258325 1 Au d 1 58 -1.088891 1 Au d 0 + 64 -1.062370 1 Au d 1 63 0.919321 1 Au d 0 + 54 -0.761725 1 Au d 1 53 0.659159 1 Au d 0 + 69 0.619548 1 Au d 1 57 0.568380 1 Au d -1 + 68 -0.536125 1 Au d 0 62 -0.479868 1 Au d -1 + + Vector 100 Occ=0.000000D+00 E= 2.171876D+02 + MO Center= -4.9D-18, 7.2D-17, 6.6D-19, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 3.532669 1 Au py 25 -3.092476 1 Au py + 31 -2.630587 1 Au py 34 1.622987 1 Au py + 22 1.034555 1 Au py 37 -0.940781 1 Au py + 40 0.533127 1 Au py 19 0.300921 1 Au py + 43 -0.290041 1 Au py 46 0.138951 1 Au py + + Vector 101 Occ=0.000000D+00 E= 2.171876D+02 + MO Center= 5.9D-17, 6.7D-18, 1.8D-17, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 3.532669 1 Au px 24 -3.092476 1 Au px + 30 -2.630587 1 Au px 33 1.622987 1 Au px + 21 1.034555 1 Au px 36 -0.940781 1 Au px + 39 0.533127 1 Au px 18 0.300921 1 Au px + 42 -0.290041 1 Au px 45 0.138951 1 Au px + + Vector 102 Occ=0.000000D+00 E= 2.171876D+02 + MO Center= -5.9D-18, 3.2D-18, 5.1D-17, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.532863 1 Au pz 26 -3.092646 1 Au pz + 32 -2.630732 1 Au pz 35 1.623077 1 Au pz + 23 1.034612 1 Au pz 38 -0.940833 1 Au pz + 41 0.533156 1 Au pz 20 0.300937 1 Au pz + 44 -0.290057 1 Au pz 47 0.138959 1 Au pz + + Vector 103 Occ=0.000000D+00 E= 3.854285D+02 + MO Center= -1.7D-17, -2.3D-17, -1.5D-17, r^2= 2.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -11.238741 1 Au s 8 11.131515 1 Au s + 10 8.576837 1 Au s 7 -6.665227 1 Au s + 11 -5.758765 1 Au s 12 3.692669 1 Au s + 13 -2.319309 1 Au s 6 1.749547 1 Au s + 14 1.409854 1 Au s 15 -0.790296 1 Au s + + Vector 104 Occ=0.000000D+00 E= 1.113545D+03 + MO Center= -7.1D-20, 8.3D-18, 9.5D-19, r^2= 4.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.652218 1 Au py 25 -2.486491 1 Au py + 28 1.664329 1 Au py 19 -1.490774 1 Au py + 31 -0.997680 1 Au py 34 0.582320 1 Au py + 21 -0.421778 1 Au px 24 0.395423 1 Au px + 37 -0.337483 1 Au py 27 -0.264676 1 Au px + + Vector 105 Occ=0.000000D+00 E= 1.113545D+03 + MO Center= 3.9D-18, 1.7D-18, -1.4D-18, r^2= 4.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.652218 1 Au px 24 -2.486491 1 Au px + 27 1.664329 1 Au px 18 -1.490774 1 Au px + 30 -0.997680 1 Au px 33 0.582320 1 Au px + 22 0.421778 1 Au py 25 -0.395423 1 Au py + 36 -0.337483 1 Au px 28 0.264676 1 Au py + + Vector 106 Occ=0.000000D+00 E= 1.113545D+03 + MO Center= 2.7D-19, -2.1D-19, 2.9D-17, r^2= 4.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 2.685546 1 Au pz 26 -2.517736 1 Au pz + 29 1.685243 1 Au pz 20 -1.509507 1 Au pz + 32 -1.010217 1 Au pz 35 0.589637 1 Au pz + 38 -0.341724 1 Au pz 41 0.195457 1 Au pz + 44 -0.107116 1 Au pz 47 0.051536 1 Au pz + + Vector 107 Occ=0.000000D+00 E= 1.412601D+03 + MO Center= 7.3D-18, -9.1D-18, -2.2D-17, r^2= 6.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 11.004536 1 Au s 8 -9.376947 1 Au s + 6 -8.554116 1 Au s 9 6.559876 1 Au s + 10 -4.279946 1 Au s 5 3.259691 1 Au s + 11 2.747584 1 Au s 12 -1.756546 1 Au s + 13 1.110689 1 Au s 14 -0.679530 1 Au s + + Vector 108 Occ=0.000000D+00 E= 4.358450D+03 + MO Center= 1.6D-19, 9.4D-19, 7.0D-19, r^2= 2.0D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.173269 1 Au s 5 -9.116834 1 Au s + 7 -7.964642 1 Au s 8 5.371213 1 Au s + 4 4.189299 1 Au s 9 -3.470885 1 Au s + 10 2.232251 1 Au s 11 -1.438635 1 Au s + 12 0.925294 1 Au s 3 -0.762993 1 Au s + + Vector 109 Occ=0.000000D+00 E= 1.194614D+04 + MO Center= 2.6D-19, -4.2D-19, 1.1D-19, r^2= 7.1D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -9.177926 1 Au s 4 8.714735 1 Au s + 6 6.950278 1 Au s 7 -4.633389 1 Au s + 3 -4.156882 1 Au s 8 2.990254 1 Au s + 9 -1.927258 1 Au s 10 1.247084 1 Au s + 11 -0.808183 1 Au s 12 0.521675 1 Au s + + Vector 110 Occ=0.000000D+00 E= 3.004231D+04 + MO Center= -8.5D-20, -5.8D-20, -1.4D-19, r^2= 2.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -8.076743 1 Au s 3 7.597015 1 Au s + 5 6.137280 1 Au s 6 -4.111322 1 Au s + 2 -3.302412 1 Au s 7 2.664853 1 Au s + 8 -1.722873 1 Au s 9 1.117778 1 Au s + 10 -0.727011 1 Au s 11 0.472622 1 Au s + + Vector 111 Occ=0.000000D+00 E= 8.798101D+04 + MO Center= -9.6D-20, 4.0D-20, -8.4D-20, r^2= 8.4D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.753327 1 Au s 4 -4.757234 1 Au s + 2 -4.606588 1 Au s 5 3.352095 1 Au s + 6 -2.235096 1 Au s 1 1.943338 1 Au s + 7 1.466430 1 Au s 8 -0.958628 1 Au s + 9 0.626349 1 Au s 10 -0.408994 1 Au s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 0.886 0.886 1.000 1.000 1.000 0.813 0.813 0.802 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 11 14 15 16 17 18 19 20 + overlap 0.775 0.769 0.600 0.607 1.000 0.925 0.925 1.000 0.727 0.955 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 23 21 24 25 26 27 31 30 28 + overlap 0.849 0.790 0.941 1.000 0.984 0.990 0.999 0.818 0.709 0.640 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 29 32 33 34 35 39 38 37 36 40 + overlap 0.744 0.744 0.897 0.834 1.000 0.931 0.957 0.956 0.937 0.999 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 43 41 42 44 46 45 47 48 49 50 + overlap 0.981 0.999 0.980 1.000 0.999 0.999 0.999 0.999 0.999 0.951 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 54 55 56 57 58 59 60 + overlap 0.726 0.764 0.994 0.994 0.979 0.979 1.000 1.000 0.804 0.804 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 64 61 63 62 65 67 66 68 69 70 + overlap 0.818 0.805 0.736 0.732 1.000 0.863 0.873 0.990 1.000 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 74 75 76 77 78 79 80 + overlap 1.000 0.999 0.999 0.949 0.948 0.980 0.980 0.768 0.768 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 84 83 85 87 86 88 89 90 + overlap 1.000 1.000 0.952 0.952 0.811 0.993 0.804 0.996 1.000 1.000 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 93 94 95 96 98 97 99 100 + overlap 0.731 0.731 1.000 1.000 1.000 0.986 0.844 0.980 0.821 0.992 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 105 104 106 107 108 109 110 + overlap 0.992 1.000 1.000 0.902 0.902 1.000 1.000 1.000 1.000 1.000 + + + alpha 111 + beta 111 + overlap 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7507 (Exact = 0.7500) + + + Parallel integral file used 47 records with 0 large values + + + Task times cpu: 13.3s wall: 13.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + array 0 => double precision sf 1(111,111), handle: -981 + array 1 => double precision sf 1(111,111), handle: -980 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 342 340 4336 1.01e+04 718 0 0 244 +number of processes/call 1.35e+00 1.14e+00 1.26e+00 0.00e+00 0.00e+00 +bytes total: 1.22e+08 4.91e+07 7.08e+07 0.00e+00 0.00e+00 1.95e+03 +bytes remote: 3.92e+06 9.39e+05 4.36e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 6998328 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 21 54 + current total bytes 0 0 + maximum total bytes 80706176 29437688 + maximum total K-bytes 80707 29438 + maximum total M-bytes 81 30 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 13.4s wall: 13.5s