diff --git a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw index ba9853810c..3b33a13386 100644 --- a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw +++ b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw @@ -107,9 +107,9 @@ end dft -grid fine +grid xfine xc b3lyp - convergence energy 1d-8 + convergence energy 1d-9 end driver diff --git a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out index 700f917951..a901bc9e4d 100644 --- a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out +++ b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out @@ -1,11 +1,11 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /data/edo/nwchem/nwchem-symrot/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw ============================== echo of input deck ============================== echo set int:cando_txs f + start au2-sarc-zora-mp geometry @@ -112,10 +112,9 @@ end dft -grid fine +grid xfine xc b3lyp - maxiter 100 - convergence energy 1d-8 + convergence energy 1d-9 end driver @@ -135,7 +134,7 @@ task dft - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -143,7 +142,7 @@ task dft Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -168,21 +167,21 @@ task dft Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Mon Jan 31 12:47:08 2022 + hostname = durian + program = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem + date = Thu Sep 28 17:23:54 2023 - compiled = Fri_Jan_28_16:58:34_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3195-g27fae8c638 - ga revision = 5.8.1 + compiled = Thu_Sep_28_16:34:40_2023 + source = /data/edo/nwchem/nwchem-symrot + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-664-g1840480707 + ga revision = 5.8.0 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw + input = /data/edo/nwchem/nwchem-symrot/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw prefix = au2-sarc-zora-mp. data base = ./au2-sarc-zora-mp.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -190,10 +189,10 @@ task dft Memory information ------------------ - heap = 52195779 doubles = 398.2 Mbytes - stack = 52195783 doubles = 398.2 Mbytes - global = 29826161 doubles = 227.6 Mbytes (distinct from heap & stack) - total = 134217723 doubles = 1024.0 Mbytes + heap = 283383341 doubles = 2162.0 Mbytes + stack = 283383339 doubles = 2162.0 Mbytes + global = 161933340 doubles = 1235.5 Mbytes (distinct from heap & stack) + total = 728700020 doubles = 5559.5 Mbytes verify = yes hardfail = no @@ -434,7 +433,7 @@ task dft C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) Reading Model Potential File: - /Users/edo/nwchem/nwchem/src/basis/libraries/rel-modelpotentials/modbas.4c + /data/edo/nwchem/nwchem-symrot/src/basis/libraries/rel-modelpotentials/modbas.4c int_init: cando_txs set to always be F Caching 1-el integrals @@ -454,10 +453,10 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 100 + Maximum number of iterations: 50 AO basis - number of functions: 222 number of shells: 78 - Convergence on energy requested: 1.00D-08 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -472,14 +471,14 @@ task dft Grid Information ---------------- - Grid used for XC integration: fine + Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - Au 1.35 141 11.0 974 + Au 1.35 205 11.0 1454 Grid pruning is: on - Number of quadrature shells: 141 + Number of quadrature shells: 205 Spatial weights used: Erf1 Convergence Information @@ -494,25 +493,26 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - Performing ZORA calculations - ---------------------------- + Schwarz screening/accCoul: 1.00D-10 + dft: using ZORA Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -35687.04229344 + Performing ZORA calculations + ---------------------------- + Read atomic ZORA corrections from ./au2-sarc-zora-mp.zora_sf @@ -524,7 +524,7 @@ task dft Grid_pts file = ./au2-sarc-zora-mp.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 26 Max. recs in file = 506625431 + Max. records in memory = 108 Max. recs in file = 3513903 Wrote atomic ZORA corrections to ./au2-sarc-zora-mp.zora_sf @@ -572,8 +572,8 @@ task dft 36 eu 37 a2u 38 a1g 39 eg 40 eg 41 eu 42 eu 43 b2u 44 b1u 45 b1g 46 b2g 47 a1g 48 a2u 49 eu 50 eu - 51 eg 52 eg 53 b2u 54 b1u 55 b1g - 56 b2g 57 eg 58 eg 59 eu 60 eu + 51 eg 52 eg 53 b2u 54 b1u 55 b2g + 56 b1g 57 eg 58 eg 59 eu 60 eu 61 a1g 62 a2u 63 a1g 64 eu 65 eu 66 eg 67 eg 68 a2u 69 a1g 70 eu 71 eu 72 b1g 73 b2g 74 b2u 75 b1u @@ -581,12 +581,22 @@ task dft 81 eu 82 eu 83 a1g 84 eg 85 eg 86 a2u 87 b1g 88 b2g 89 a1g - Time after variat. SCF: 12.3 - Time prior to 1st pass: 12.3 - Grid integrated density: 158.000060711163 - Requested integration accuracy: 0.10E-06 + WARNING: movecs_in_org=atomic not equal to movecs_in=./au2-sarc-zora-mp.movecs + Time after variat. SCF: 29.3 + Time prior to 1st pass: 29.3 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + Integral file = ./au2-sarc-zora-mp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 769 Max. records in file = 658906 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.919D+06 #integrals = 2.169D+07 #direct = 0.0% #cached =100.0% + + Grid integrated density: 158.000017200583 + Requested integration accuracy: 0.10E-07 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated Symmetry fudging @@ -594,107 +604,142 @@ task dft Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 18.32 18320475 - Stack Space remaining (MW): 52.10 52095940 + Heap Space remaining (MW): 231.66 231657589 + Stack Space remaining (MW): 283.28 283283492 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -38153.0920857807 -3.95D+04 5.34D-02 9.95D+07 32.2 - Grid integrated density: 158.000058469374 - Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 1 -38153.0922913230 -3.95D+04 5.34D-02 9.95D+07 82.9 + Grid integrated density: 158.000010720090 + Requested integration accuracy: 0.10E-07 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 2 -39314.1348185884 -1.16D+03 1.55D-02 4.14D+03 55.0 - Grid integrated density: 158.000022632520 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 3 -39315.3210266825 -1.19D+00 1.96D-02 2.29D+02 76.5 - Grid integrated density: 158.000078557494 - Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -39314.1392464599 -1.16D+03 1.55D-02 4.14D+03 84.0 + Grid integrated density: 158.000015090045 + Requested integration accuracy: 0.10E-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -39315.3255723008 -1.19D+00 1.96D-02 2.29D+02 85.1 + Grid integrated density: 158.000014291226 + Requested integration accuracy: 0.10E-07 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -39315.5407097021 -2.20D-01 1.40D-02 8.09D+01 95.8 - Grid integrated density: 158.000038141706 - Requested integration accuracy: 0.10E-06 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -39315.5452511901 -2.20D-01 1.40D-02 8.09D+01 86.3 + Grid integrated density: 158.000013409740 + Requested integration accuracy: 0.10E-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 5 -39317.3657107000 -1.83D+00 4.67D-03 3.33D+00 114.6 - Grid integrated density: 158.000050613272 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 6 -39317.5077479776 -1.42D-01 1.68D-03 3.44D-01 131.7 - Grid integrated density: 158.000047515749 - Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -39317.3700939370 -1.82D+00 4.67D-03 3.33D+00 87.5 + Grid integrated density: 158.000014828472 + Requested integration accuracy: 0.10E-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -39317.5121460188 -1.42D-01 1.68D-03 3.44D-01 88.7 + Grid integrated density: 158.000014200886 + Requested integration accuracy: 0.10E-07 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + Resetting Diis - d= 0,ls=0.0,diis 7 -39317.5312709356 -2.35D-02 3.71D-04 2.98D-02 149.3 + d= 0,ls=0.0,diis 7 -39317.5356694173 -2.35D-02 3.72D-04 2.98D-02 89.9 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 8 -39317.5333389278 -2.07D-03 1.49D-04 5.65D-04 167.0 - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 9 -39317.5332943603 4.46D-05 6.67D-05 1.91D-03 184.3 - - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - d= 0,ls=0.0,diis 10 -39317.5333922155 -9.79D-05 1.33D-05 3.13D-05 201.7 + d= 0,ls=0.0,diis 8 -39317.5377776899 -2.11D-03 1.49D-04 5.67D-04 91.1 - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - d= 0,ls=0.0,diis 11 -39317.5333944126 -2.20D-06 6.66D-06 2.02D-06 218.9 + d= 0,ls=0.0,diis 9 -39317.5377328940 4.48D-05 6.69D-05 1.92D-03 92.6 !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated - d= 0,ls=0.0,diis 12 -39317.5333945788 -1.66D-07 4.06D-06 5.41D-07 236.3 + d= 0,ls=0.0,diis 10 -39317.5378311265 -9.82D-05 1.33D-05 3.14D-05 94.1 - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated - d= 0,ls=0.0,diis 13 -39317.5333946451 -6.64D-08 1.00D-06 1.52D-08 253.4 + d= 0,ls=0.0,diis 11 -39317.5378333328 -2.21D-06 6.64D-06 2.03D-06 95.4 - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 34 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 34 vectors were symmetry contaminated - d= 0,ls=0.0,diis 14 -39317.5333946467 -1.62D-09 2.04D-08 8.59D-12 270.6 + d= 0,ls=0.0,diis 12 -39317.5378335002 -1.67D-07 4.09D-06 5.34D-07 96.6 + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 13 -39317.5378335661 -6.59D-08 9.93D-07 1.51D-08 97.8 + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 14 -39317.5378335677 -1.54D-09 2.05D-08 9.29D-12 99.1 + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 15 -39317.5378335680 -2.91D-10 3.40D-09 5.60D-13 100.2 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) - Total DFT energy = -39317.533394646736 - One electron energy = -56029.728721561019 - Coulomb energy = 16126.886647145555 - Exchange-Corr. energy = -735.729404634122 + Total DFT energy = -39317.537833567963 + One electron energy = -56029.733412548972 + Coulomb energy = 16126.886968309011 + Exchange-Corr. energy = -735.729473730846 Nuclear repulsion energy = 1321.038084402847 - Scaling correction = 1342.840304769116 + Scaling correction = 1342.841826852249 - Numeric. integr. density = 157.999999999015 + Numeric. integr. density = 158.000000001473 - Total iterative time = 258.5s + Total iterative time = 73.1s @@ -719,87 +764,83 @@ task dft ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.961357D+03 Symmetry=a2u - MO Center= 5.6D-29, -1.8D-28, 2.8D-11, r^2= 1.6D+00 + MO Center= -1.8D-45, -1.5D-45, -6.0D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231415 1 Au s 115 -0.231415 2 Au s - 5 0.224509 1 Au s 116 -0.224509 2 Au s - 3 0.144386 1 Au s 114 -0.144386 2 Au s - 6 0.083128 1 Au s 117 -0.083128 2 Au s + 4 0.231414 1 Au s 115 -0.231414 2 Au s + 5 0.224510 1 Au s 116 -0.224510 2 Au s + 3 0.144387 1 Au s 114 -0.144387 2 Au s + 6 0.083127 1 Au s 117 -0.083127 2 Au s 2 0.080286 1 Au s 113 -0.080286 2 Au s Vector 2 Occ=2.000000D+00 E=-2.961357D+03 Symmetry=a1g - MO Center= 3.5D-39, 5.4D-39, -2.8D-11, r^2= 1.6D+00 + MO Center= -7.8D-19, 2.4D-19, -4.1D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231415 1 Au s 115 0.231415 2 Au s - 5 0.224509 1 Au s 116 0.224509 2 Au s - 3 0.144386 1 Au s 114 0.144386 2 Au s - 6 0.083128 1 Au s 117 0.083128 2 Au s + 4 0.231414 1 Au s 115 0.231414 2 Au s + 5 0.224510 1 Au s 116 0.224510 2 Au s + 3 0.144387 1 Au s 114 0.144387 2 Au s + 6 0.083127 1 Au s 117 0.083127 2 Au s 2 0.080286 1 Au s 113 0.080286 2 Au s - Vector 3 Occ=2.000000D+00 E=-5.238348D+02 Symmetry=a2u - MO Center= 1.2D-40, -2.5D-41, -5.7D-16, r^2= 1.6D+00 + Vector 3 Occ=2.000000D+00 E=-5.238349D+02 Symmetry=a2u + MO Center= 1.2D-31, 1.8D-32, -4.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.385953 1 Au s 118 -0.385953 2 Au s + 7 0.385952 1 Au s 118 -0.385952 2 Au s 8 0.380155 1 Au s 119 -0.380155 2 Au s - 5 -0.139009 1 Au s 116 0.139009 2 Au s + 5 -0.139010 1 Au s 116 0.139010 2 Au s 4 -0.110578 1 Au s 115 0.110578 2 Au s - 3 -0.057261 1 Au s 114 0.057261 2 Au s + 3 -0.057262 1 Au s 114 0.057262 2 Au s - Vector 4 Occ=2.000000D+00 E=-5.238348D+02 Symmetry=a1g - MO Center= 1.1D-41, 2.8D-42, -1.5D-16, r^2= 1.6D+00 + Vector 4 Occ=2.000000D+00 E=-5.238349D+02 Symmetry=a1g + MO Center= -9.1D-35, 2.7D-35, 6.7D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.385957 1 Au s 118 0.385957 2 Au s 8 0.380145 1 Au s 119 0.380145 2 Au s 5 -0.139009 1 Au s 116 -0.139009 2 Au s - 4 -0.110579 1 Au s 115 -0.110579 2 Au s - 3 -0.057261 1 Au s 114 -0.057261 2 Au s + 4 -0.110578 1 Au s 115 -0.110578 2 Au s + 3 -0.057262 1 Au s 114 -0.057262 2 Au s - Vector 5 Occ=2.000000D+00 E=-4.532150D+02 Symmetry=eg - MO Center= 2.4D-28, 7.6D-28, -2.0D-16, r^2= 1.6D+00 + Vector 5 Occ=2.000000D+00 E=-4.532258D+02 Symmetry=eg + MO Center= 5.2D-32, 5.8D-32, -9.4D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.326140 1 Au py 133 -0.326140 2 Au py - 19 0.253154 1 Au py 130 -0.253154 2 Au py - 25 0.191294 1 Au py 136 -0.191294 2 Au py - 21 0.104108 1 Au px 132 -0.104108 2 Au px - 18 0.080810 1 Au px 129 -0.080810 2 Au px + 22 0.252344 1 Au py 133 -0.252344 2 Au py + 21 0.231362 1 Au px 132 -0.231362 2 Au px + 19 0.195873 1 Au py 130 -0.195873 2 Au py + 18 0.179587 1 Au px 129 -0.179587 2 Au px + 25 0.148009 1 Au py 136 -0.148009 2 Au py - Vector 6 Occ=2.000000D+00 E=-4.531487D+02 Symmetry=eg - MO Center= 3.6D-28, -1.1D-28, -3.9D-16, r^2= 1.6D+00 + Vector 6 Occ=2.000000D+00 E=-4.531379D+02 Symmetry=eg + MO Center= -1.7D-33, 4.8D-34, 2.7D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.326140 1 Au px 132 -0.326140 2 Au px - 18 0.253154 1 Au px 129 -0.253154 2 Au px - 24 0.191294 1 Au px 135 -0.191294 2 Au px - 22 -0.104108 1 Au py 133 0.104108 2 Au py - 19 -0.080810 1 Au py 130 0.080810 2 Au py + 21 0.252344 1 Au px 132 -0.252344 2 Au px + 22 -0.231362 1 Au py 133 0.231362 2 Au py + 18 0.195873 1 Au px 129 -0.195873 2 Au px + 19 -0.179587 1 Au py 130 0.179587 2 Au py + 24 0.148009 1 Au px 135 -0.148009 2 Au px - Vector 7 Occ=2.000000D+00 E=-4.531961D+02 Symmetry=eu - MO Center= 6.6D-33, 1.9D-33, -3.3D-16, r^2= 1.6D+00 + Vector 7 Occ=2.000000D+00 E=-4.531858D+02 Symmetry=eu + MO Center= 2.0D-20, -2.9D-19, -8.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.329293 1 Au px 132 0.329293 2 Au px - 18 0.255601 1 Au px 129 0.255601 2 Au px - 24 0.193142 1 Au px 135 0.193142 2 Au px - 22 0.093661 1 Au py 133 0.093661 2 Au py - 19 0.072701 1 Au py 130 0.072701 2 Au py + 22 0.341555 1 Au py 133 0.341555 2 Au py + 19 0.265119 1 Au py 130 0.265119 2 Au py + 25 0.200334 1 Au py 136 0.200334 2 Au py - Vector 8 Occ=2.000000D+00 E=-4.531676D+02 Symmetry=eu - MO Center= 9.7D-34, -3.3D-33, -7.0D-16, r^2= 1.6D+00 + Vector 8 Occ=2.000000D+00 E=-4.531778D+02 Symmetry=eu + MO Center= 7.6D-19, 5.2D-20, -7.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.329293 1 Au py 133 0.329293 2 Au py - 19 0.255601 1 Au py 130 0.255601 2 Au py - 25 0.193142 1 Au py 136 0.193142 2 Au py - 21 -0.093661 1 Au px 132 -0.093661 2 Au px - 18 -0.072701 1 Au px 129 -0.072701 2 Au px + 21 0.341555 1 Au px 132 0.341555 2 Au px + 18 0.265119 1 Au px 129 0.265119 2 Au px + 24 0.200334 1 Au px 135 0.200334 2 Au px Vector 9 Occ=2.000000D+00 E=-4.531817D+02 Symmetry=a2u - MO Center= -2.4D-19, -2.3D-19, -4.9D-10, r^2= 1.6D+00 + MO Center= 1.7D-32, 1.9D-32, 3.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.342353 1 Au pz 134 0.342353 2 Au pz @@ -807,25 +848,25 @@ task dft 26 0.200805 1 Au pz 137 0.200805 2 Au pz Vector 10 Occ=2.000000D+00 E=-4.531817D+02 Symmetry=a1g - MO Center= -4.7D-29, -4.7D-29, 4.9D-10, r^2= 1.6D+00 + MO Center= 4.4D-33, 8.9D-33, 2.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.342353 1 Au pz 134 -0.342353 2 Au pz 20 0.265740 1 Au pz 131 -0.265740 2 Au pz 26 0.200803 1 Au pz 137 -0.200803 2 Au pz - Vector 11 Occ=2.000000D+00 E=-1.243031D+02 Symmetry=a2u - MO Center= -6.3D-36, 2.4D-35, 1.3D-16, r^2= 1.6D+00 + Vector 11 Occ=2.000000D+00 E=-1.243032D+02 Symmetry=a2u + MO Center= -2.2D-32, -2.7D-32, -2.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.558995 1 Au s 121 -0.558995 2 Au s + 10 0.558994 1 Au s 121 -0.558994 2 Au s 9 0.460589 1 Au s 120 -0.460589 2 Au s 8 -0.451725 1 Au s 119 0.451725 2 Au s 7 -0.315536 1 Au s 118 0.315536 2 Au s 5 0.072140 1 Au s 116 -0.072140 2 Au s Vector 12 Occ=2.000000D+00 E=-1.243031D+02 Symmetry=a1g - MO Center= -1.4D-32, 4.2D-32, -8.1D-18, r^2= 1.6D+00 + MO Center= -1.8D-33, -3.2D-33, -1.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.558785 1 Au s 121 0.558785 2 Au s @@ -834,48 +875,48 @@ task dft 7 -0.315515 1 Au s 118 -0.315515 2 Au s 5 0.072144 1 Au s 116 0.072144 2 Au s - Vector 13 Occ=2.000000D+00 E=-1.035770D+02 Symmetry=eg - MO Center= -6.4D-22, -5.9D-22, -3.3D-17, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-1.038191D+02 Symmetry=eg + MO Center= -8.8D-19, 6.7D-19, 2.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.392301 1 Au px 138 -0.392301 2 Au px - 28 0.359405 1 Au py 139 -0.359405 2 Au py - 30 0.158823 1 Au px 141 -0.158823 2 Au px - 21 -0.156836 1 Au px 132 0.156836 2 Au px - 31 0.145505 1 Au py 142 -0.145505 2 Au py + 27 0.431400 1 Au px 138 -0.431400 2 Au px + 28 -0.311394 1 Au py 139 0.311394 2 Au py + 30 0.174652 1 Au px 141 -0.174652 2 Au px + 21 -0.172468 1 Au px 132 0.172468 2 Au px + 31 -0.126068 1 Au py 142 0.126068 2 Au py - Vector 14 Occ=2.000000D+00 E=-1.038167D+02 Symmetry=eg - MO Center= 2.2D-21, -2.4D-21, 4.4D-17, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-1.035746D+02 Symmetry=eg + MO Center= -4.1D-32, -5.7D-32, 2.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.392301 1 Au py 139 0.392301 2 Au py - 27 0.359405 1 Au px 138 -0.359405 2 Au px - 31 -0.158823 1 Au py 142 0.158823 2 Au py - 22 0.156836 1 Au py 133 -0.156836 2 Au py - 30 0.145505 1 Au px 141 -0.145505 2 Au px + 28 0.431400 1 Au py 139 -0.431400 2 Au py + 27 0.311394 1 Au px 138 -0.311394 2 Au px + 31 0.174652 1 Au py 142 -0.174652 2 Au py + 22 -0.172468 1 Au py 133 0.172468 2 Au py + 30 0.126068 1 Au px 141 -0.126068 2 Au px - Vector 15 Occ=2.000000D+00 E=-1.037397D+02 Symmetry=eu - MO Center= 1.6D-34, 1.5D-33, 1.5D-16, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-1.038206D+02 Symmetry=eu + MO Center= 1.1D-21, -9.8D-22, -2.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.529707 1 Au px 138 0.529707 2 Au px - 30 0.214435 1 Au px 141 0.214435 2 Au px - 21 -0.211767 1 Au px 132 -0.211767 2 Au px - 18 -0.142905 1 Au px 129 -0.142905 2 Au px - 28 -0.049888 1 Au py 139 -0.049888 2 Au py + 27 0.403690 1 Au px 138 0.403690 2 Au px + 28 -0.346574 1 Au py 139 -0.346574 2 Au py + 30 0.163421 1 Au px 141 0.163421 2 Au px + 21 -0.161387 1 Au px 132 -0.161387 2 Au px + 31 -0.140299 1 Au py 142 -0.140299 2 Au py - Vector 16 Occ=2.000000D+00 E=-1.036537D+02 Symmetry=eu - MO Center= 6.3D-19, 9.4D-20, 3.0D-16, r^2= 1.6D+00 + Vector 16 Occ=2.000000D+00 E=-1.035731D+02 Symmetry=eu + MO Center= -2.8D-21, -3.2D-21, 4.8D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.529707 1 Au py 139 0.529707 2 Au py - 31 0.214435 1 Au py 142 0.214435 2 Au py - 22 -0.211767 1 Au py 133 -0.211767 2 Au py - 19 -0.142905 1 Au py 130 -0.142905 2 Au py - 27 0.049888 1 Au px 138 0.049888 2 Au px + 28 0.403690 1 Au py 139 0.403690 2 Au py + 27 0.346574 1 Au px 138 0.346574 2 Au px + 31 0.163421 1 Au py 142 0.163421 2 Au py + 22 -0.161387 1 Au py 133 -0.161387 2 Au py + 30 0.140299 1 Au px 141 0.140299 2 Au px Vector 17 Occ=2.000000D+00 E=-1.036956D+02 Symmetry=a2u - MO Center= -3.8D-18, -3.7D-18, -8.6D-10, r^2= 1.6D+00 + MO Center= 3.8D-19, -2.7D-19, -3.4D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.532027 1 Au pz 140 0.532027 2 Au pz @@ -885,7 +926,7 @@ task dft 26 0.032057 1 Au pz 137 0.032057 2 Au pz Vector 18 Occ=2.000000D+00 E=-1.036955D+02 Symmetry=a1g - MO Center= 6.6D-19, -2.6D-18, 8.6D-10, r^2= 1.6D+00 + MO Center= 2.1D-32, 5.1D-31, -2.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.532041 1 Au pz 140 -0.532041 2 Au pz @@ -894,104 +935,106 @@ task dft 20 -0.143537 1 Au pz 131 0.143537 2 Au pz 26 0.032052 1 Au pz 137 -0.032052 2 Au pz - Vector 19 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b1u - MO Center= -2.1D-33, -8.8D-34, 1.6D-16, r^2= 1.6D+00 + Vector 19 Occ=2.000000D+00 E=-8.166993D+01 Symmetry=b1u + MO Center= -4.5D-20, 6.2D-20, -2.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.413522 1 Au d -2 162 -0.413522 2 Au d -2 56 0.355883 1 Au d -2 167 -0.355883 2 Au d -2 61 0.048130 1 Au d -2 172 -0.048130 2 Au d -2 - Vector 20 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b2u - MO Center= 8.1D-33, 9.1D-33, 2.5D-18, r^2= 1.6D+00 + Vector 20 Occ=2.000000D+00 E=-8.166993D+01 Symmetry=b2u + MO Center= -1.9D-20, -1.4D-20, -3.9D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.413522 1 Au d 2 166 -0.413522 2 Au d 2 60 0.355883 1 Au d 2 171 -0.355883 2 Au d 2 65 0.048130 1 Au d 2 176 -0.048130 2 Au d 2 - Vector 21 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b2g - MO Center= -2.4D-19, -2.2D-20, -1.3D-16, r^2= 1.6D+00 + Vector 21 Occ=2.000000D+00 E=-8.166993D+01 Symmetry=b2g + MO Center= -6.2D-34, 1.1D-33, 2.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.413522 1 Au d -2 162 0.413522 2 Au d -2 56 0.355882 1 Au d -2 167 0.355882 2 Au d -2 61 0.048131 1 Au d -2 172 0.048131 2 Au d -2 - Vector 22 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b1g - MO Center= -2.5D-19, 2.7D-18, 2.1D-16, r^2= 1.6D+00 + Vector 22 Occ=2.000000D+00 E=-8.166993D+01 Symmetry=b1g + MO Center= -1.4D-32, -9.9D-34, 2.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.413522 1 Au d 2 166 0.413522 2 Au d 2 60 0.355882 1 Au d 2 171 0.355882 2 Au d 2 65 0.048131 1 Au d 2 176 0.048131 2 Au d 2 - Vector 23 Occ=2.000000D+00 E=-8.178190D+01 Symmetry=eg - MO Center= 2.0D-18, -1.6D-18, 3.0D-08, r^2= 1.6D+00 + Vector 23 Occ=2.000000D+00 E=-8.157941D+01 Symmetry=eg + MO Center= 8.7D-19, 1.1D-17, 3.3D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.319141 1 Au d 1 165 0.319141 2 Au d 1 - 59 0.274655 1 Au d 1 170 0.274655 2 Au d 1 - 52 0.262965 1 Au d -1 163 0.262965 2 Au d -1 - 57 0.226309 1 Au d -1 168 0.226309 2 Au d -1 - 64 0.037144 1 Au d 1 175 0.037144 2 Au d 1 + 52 0.412043 1 Au d -1 163 0.412043 2 Au d -1 + 57 0.354607 1 Au d -1 168 0.354607 2 Au d -1 + 62 0.047956 1 Au d -1 173 0.047956 2 Au d -1 + 54 -0.034958 1 Au d 1 165 -0.034958 2 Au d 1 + 59 -0.030085 1 Au d 1 170 -0.030085 2 Au d 1 - Vector 24 Occ=2.000000D+00 E=-8.155657D+01 Symmetry=eg - MO Center= 2.8D-18, 3.4D-18, 2.3D-08, r^2= 1.6D+00 + Vector 24 Occ=2.000000D+00 E=-8.175894D+01 Symmetry=eg + MO Center= 1.9D-18, -1.9D-19, 4.0D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.319141 1 Au d -1 163 0.319141 2 Au d -1 - 57 0.274655 1 Au d -1 168 0.274655 2 Au d -1 - 54 -0.262965 1 Au d 1 165 -0.262965 2 Au d 1 - 59 -0.226309 1 Au d 1 170 -0.226309 2 Au d 1 - 62 0.037144 1 Au d -1 173 0.037144 2 Au d -1 + 54 0.412043 1 Au d 1 165 0.412043 2 Au d 1 + 59 0.354607 1 Au d 1 170 0.354607 2 Au d 1 + 64 0.047956 1 Au d 1 175 0.047956 2 Au d 1 + 52 0.034958 1 Au d -1 163 0.034958 2 Au d -1 + 57 0.030085 1 Au d -1 168 0.030085 2 Au d -1 - Vector 25 Occ=2.000000D+00 E=-8.172918D+01 Symmetry=eu - MO Center= 4.0D-18, 2.7D-19, -2.8D-08, r^2= 1.6D+00 + Vector 25 Occ=2.000000D+00 E=-8.166921D+01 Symmetry=eu + MO Center= -4.0D-17, -1.3D-17, -3.3D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.412602 1 Au d 1 165 -0.412602 2 Au d 1 - 59 0.355087 1 Au d 1 170 -0.355087 2 Au d 1 - 64 0.048022 1 Au d 1 175 -0.048022 2 Au d 1 - 52 -0.027596 1 Au d -1 163 0.027596 2 Au d -1 + 54 0.392938 1 Au d 1 165 -0.392938 2 Au d 1 + 59 0.338164 1 Au d 1 170 -0.338164 2 Au d 1 + 52 -0.128849 1 Au d -1 163 0.128849 2 Au d -1 + 57 -0.110888 1 Au d -1 168 0.110888 2 Au d -1 + 64 0.045734 1 Au d 1 175 -0.045734 2 Au d 1 - Vector 26 Occ=2.000000D+00 E=-8.160907D+01 Symmetry=eu - MO Center= -2.4D-19, 3.5D-18, -2.6D-08, r^2= 1.6D+00 + Vector 26 Occ=2.000000D+00 E=-8.166895D+01 Symmetry=eu + MO Center= 1.3D-17, -3.9D-17, -4.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.412602 1 Au d -1 163 -0.412602 2 Au d -1 - 57 0.355087 1 Au d -1 168 -0.355087 2 Au d -1 - 62 0.048022 1 Au d -1 173 -0.048022 2 Au d -1 - 54 0.027596 1 Au d 1 165 -0.027596 2 Au d 1 + 52 0.392938 1 Au d -1 163 -0.392938 2 Au d -1 + 57 0.338164 1 Au d -1 168 -0.338164 2 Au d -1 + 54 0.128849 1 Au d 1 165 -0.128849 2 Au d 1 + 59 0.110888 1 Au d 1 170 -0.110888 2 Au d 1 + 62 0.045734 1 Au d -1 173 -0.045734 2 Au d -1 - Vector 27 Occ=2.000000D+00 E=-8.166885D+01 Symmetry=a1g - MO Center= -4.5D-18, -3.5D-18, 1.6D-08, r^2= 1.6D+00 + Vector 27 Occ=2.000000D+00 E=-8.166884D+01 Symmetry=a1g + MO Center= 2.8D-17, 5.2D-17, 1.9D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.413523 1 Au d 0 164 0.413523 2 Au d 0 58 0.355882 1 Au d 0 169 0.355882 2 Au d 0 63 0.048127 1 Au d 0 174 0.048127 2 Au d 0 - Vector 28 Occ=2.000000D+00 E=-8.166885D+01 Symmetry=a2u - MO Center= -1.2D-18, 1.8D-18, -1.6D-08, r^2= 1.6D+00 + Vector 28 Occ=2.000000D+00 E=-8.166884D+01 Symmetry=a2u + MO Center= -3.4D-18, -1.0D-17, -1.9D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.413523 1 Au d 0 164 -0.413523 2 Au d 0 58 0.355882 1 Au d 0 169 -0.355882 2 Au d 0 63 0.048128 1 Au d 0 174 -0.048128 2 Au d 0 - Vector 29 Occ=2.000000D+00 E=-2.728615D+01 Symmetry=a2u - MO Center= 6.8D-20, -1.7D-19, -5.0D-10, r^2= 1.6D+00 + Vector 29 Occ=2.000000D+00 E=-2.728616D+01 Symmetry=a2u + MO Center= 4.7D-19, -3.4D-19, 1.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.733951 1 Au s 122 0.733951 2 Au s - 10 0.713399 1 Au s 121 -0.713399 2 Au s - 9 0.477155 1 Au s 120 -0.477155 2 Au s + 10 0.713398 1 Au s 121 -0.713398 2 Au s + 9 0.477156 1 Au s 120 -0.477156 2 Au s 12 -0.446876 1 Au s 123 0.446876 2 Au s 8 -0.305245 1 Au s 119 0.305245 2 Au s - Vector 30 Occ=2.000000D+00 E=-2.728615D+01 Symmetry=a1g - MO Center= 6.1D-18, -2.3D-18, 5.0D-10, r^2= 1.6D+00 + Vector 30 Occ=2.000000D+00 E=-2.728616D+01 Symmetry=a1g + MO Center= 1.9D-23, -4.8D-23, 3.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.734091 1 Au s 122 -0.734091 2 Au s @@ -1000,48 +1043,48 @@ task dft 12 -0.446606 1 Au s 123 -0.446606 2 Au s 8 -0.305233 1 Au s 119 -0.305233 2 Au s - Vector 31 Occ=2.000000D+00 E=-2.047642D+01 Symmetry=eg - MO Center= 1.8D-18, 5.7D-18, 7.3D-11, r^2= 1.6D+00 + Vector 31 Occ=2.000000D+00 E=-2.047092D+01 Symmetry=eg + MO Center= 1.9D-17, 2.7D-17, -8.3D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.591596 1 Au px 144 -0.591596 2 Au px - 27 -0.422091 1 Au px 138 0.422091 2 Au px - 34 0.198876 1 Au py 145 -0.198876 2 Au py - 28 -0.141894 1 Au py 139 0.141894 2 Au py - 30 0.111857 1 Au px 141 -0.111857 2 Au px + 34 0.534638 1 Au py 145 -0.534638 2 Au py + 28 -0.381453 1 Au py 139 0.381453 2 Au py + 33 0.322024 1 Au px 144 -0.322024 2 Au px + 27 -0.229757 1 Au px 138 0.229757 2 Au px + 31 0.101088 1 Au py 142 -0.101088 2 Au py - Vector 32 Occ=2.000000D+00 E=-2.048766D+01 Symmetry=eg - MO Center= 5.4D-18, -1.9D-17, 2.9D-12, r^2= 1.6D+00 + Vector 32 Occ=2.000000D+00 E=-2.049317D+01 Symmetry=eg + MO Center= -2.7D-16, 1.6D-16, -5.5D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.591596 1 Au py 145 -0.591596 2 Au py - 28 -0.422091 1 Au py 139 0.422091 2 Au py - 33 -0.198876 1 Au px 144 0.198876 2 Au px - 27 0.141894 1 Au px 138 -0.141894 2 Au px - 31 0.111857 1 Au py 142 -0.111857 2 Au py + 33 0.534638 1 Au px 144 -0.534638 2 Au px + 27 -0.381453 1 Au px 138 0.381453 2 Au px + 34 -0.322024 1 Au py 145 0.322024 2 Au py + 28 0.229757 1 Au py 139 -0.229757 2 Au py + 30 0.101088 1 Au px 141 -0.101088 2 Au px - Vector 33 Occ=2.000000D+00 E=-2.049383D+01 Symmetry=eu - MO Center= 1.1D-14, -1.0D-14, -8.6D-13, r^2= 1.6D+00 + Vector 33 Occ=2.000000D+00 E=-2.049321D+01 Symmetry=eu + MO Center= 2.8D-20, -1.7D-20, 5.6D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.472034 1 Au px 144 0.472034 2 Au px - 34 -0.408220 1 Au py 145 -0.408220 2 Au py - 27 -0.336826 1 Au px 138 -0.336826 2 Au px - 28 0.291291 1 Au py 139 0.291291 2 Au py - 30 0.089278 1 Au px 141 0.089278 2 Au px + 33 0.532555 1 Au px 144 0.532555 2 Au px + 27 -0.380012 1 Au px 138 -0.380012 2 Au px + 34 -0.325337 1 Au py 145 -0.325337 2 Au py + 28 0.232149 1 Au py 139 0.232149 2 Au py + 30 0.100725 1 Au px 141 0.100725 2 Au px - Vector 34 Occ=2.000000D+00 E=-2.047024D+01 Symmetry=eu - MO Center= -1.4D-14, -1.6D-14, -7.5D-11, r^2= 1.6D+00 + Vector 34 Occ=2.000000D+00 E=-2.047087D+01 Symmetry=eu + MO Center= -2.2D-14, -3.7D-14, 8.2D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.472034 1 Au py 145 0.472034 2 Au py - 33 0.408220 1 Au px 144 0.408220 2 Au px - 28 -0.336826 1 Au py 139 -0.336826 2 Au py - 27 -0.291291 1 Au px 138 -0.291291 2 Au px - 31 0.089278 1 Au py 142 0.089278 2 Au py + 34 0.532555 1 Au py 145 0.532555 2 Au py + 28 -0.380012 1 Au py 139 -0.380012 2 Au py + 33 0.325337 1 Au px 144 0.325337 2 Au px + 27 -0.232149 1 Au px 138 -0.232149 2 Au px + 31 0.100725 1 Au py 142 0.100725 2 Au py Vector 35 Occ=2.000000D+00 E=-2.048198D+01 Symmetry=a2u - MO Center= -6.6D-18, 2.0D-17, -3.4D-12, r^2= 1.6D+00 + MO Center= 2.5D-16, -1.9D-16, 6.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.624207 1 Au pz 146 0.624207 2 Au pz @@ -1051,7 +1094,7 @@ task dft 38 0.074864 1 Au pz 149 0.074864 2 Au pz Vector 36 Occ=2.000000D+00 E=-2.048197D+01 Symmetry=a1g - MO Center= 3.6D-15, 2.6D-14, 3.4D-12, r^2= 1.6D+00 + MO Center= 2.3D-14, 3.7D-14, -7.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.624115 1 Au pz 146 -0.624115 2 Au pz @@ -1060,8 +1103,8 @@ task dft 23 0.110256 1 Au pz 134 -0.110256 2 Au pz 38 0.075023 1 Au pz 149 -0.075023 2 Au pz - Vector 37 Occ=2.000000D+00 E=-1.229436D+01 Symmetry=a1g - MO Center= -2.0D-18, 4.6D-17, 8.3D-08, r^2= 1.6D+00 + Vector 37 Occ=2.000000D+00 E=-1.229435D+01 Symmetry=a1g + MO Center= -3.3D-16, -5.3D-16, 5.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.442223 1 Au d 0 174 0.442223 2 Au d 0 @@ -1070,7 +1113,7 @@ task dft 58 -0.097197 1 Au d 0 169 -0.097197 2 Au d 0 Vector 38 Occ=2.000000D+00 E=-1.229434D+01 Symmetry=a2u - MO Center= -1.4D-17, 1.5D-17, -8.3D-08, r^2= 1.6D+00 + MO Center= 4.1D-18, -1.0D-19, -5.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.442249 1 Au d 0 174 -0.442249 2 Au d 0 @@ -1079,7 +1122,7 @@ task dft 58 -0.097204 1 Au d 0 169 0.097204 2 Au d 0 Vector 39 Occ=2.000000D+00 E=-1.229409D+01 Symmetry=b1u - MO Center= -4.0D-19, -6.4D-18, 6.3D-16, r^2= 1.6D+00 + MO Center= -4.6D-18, -4.2D-18, -2.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.442356 1 Au d -2 172 -0.442356 2 Au d -2 @@ -1088,7 +1131,7 @@ task dft 56 -0.097221 1 Au d -2 167 0.097221 2 Au d -2 Vector 40 Occ=2.000000D+00 E=-1.229409D+01 Symmetry=b2u - MO Center= -3.3D-19, -6.8D-19, -1.1D-16, r^2= 1.6D+00 + MO Center= 5.1D-19, -3.4D-19, 1.3D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.442356 1 Au d 2 176 -0.442356 2 Au d 2 @@ -1097,7 +1140,7 @@ task dft 60 -0.097221 1 Au d 2 171 0.097221 2 Au d 2 Vector 41 Occ=2.000000D+00 E=-1.229408D+01 Symmetry=b2g - MO Center= 8.6D-17, 2.6D-16, -5.3D-16, r^2= 1.6D+00 + MO Center= -2.9D-16, -1.7D-16, 3.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.442366 1 Au d -2 172 0.442366 2 Au d -2 @@ -1106,7 +1149,7 @@ task dft 56 -0.097223 1 Au d -2 167 -0.097223 2 Au d -2 Vector 42 Occ=2.000000D+00 E=-1.229408D+01 Symmetry=b1g - MO Center= 8.4D-17, -3.6D-18, 6.9D-17, r^2= 1.6D+00 + MO Center= -2.8D-16, 4.5D-16, -9.2D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.442366 1 Au d 2 176 0.442366 2 Au d 2 @@ -1114,174 +1157,172 @@ task dft 55 -0.223109 1 Au d 2 166 -0.223109 2 Au d 2 60 -0.097223 1 Au d 2 171 -0.097223 2 Au d 2 - Vector 43 Occ=2.000000D+00 E=-1.229403D+01 Symmetry=eg - MO Center= 1.9D-18, -1.5D-17, 3.2D-10, r^2= 1.6D+00 + Vector 43 Occ=2.000000D+00 E=-1.229277D+01 Symmetry=eg + MO Center= -5.1D-16, -2.2D-16, 3.9D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.439498 1 Au d -1 173 0.439498 2 Au d -1 - 67 0.347145 1 Au d -1 178 0.347145 2 Au d -1 - 52 -0.221685 1 Au d -1 163 -0.221685 2 Au d -1 - 57 -0.096594 1 Au d -1 168 -0.096594 2 Au d -1 - 64 0.049641 1 Au d 1 175 0.049641 2 Au d 1 + 62 0.442278 1 Au d -1 173 0.442278 2 Au d -1 + 67 0.349341 1 Au d -1 178 0.349341 2 Au d -1 + 52 -0.223088 1 Au d -1 163 -0.223088 2 Au d -1 + 57 -0.097205 1 Au d -1 168 -0.097205 2 Au d -1 - Vector 44 Occ=2.000000D+00 E=-1.229401D+01 Symmetry=eg - MO Center= 1.0D-15, -9.5D-15, 2.7D-08, r^2= 1.6D+00 + Vector 44 Occ=2.000000D+00 E=-1.229526D+01 Symmetry=eg + MO Center= -5.5D-16, 1.7D-17, 3.4D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.439498 1 Au d 1 175 0.439498 2 Au d 1 - 69 0.347145 1 Au d 1 180 0.347145 2 Au d 1 - 54 -0.221685 1 Au d 1 165 -0.221685 2 Au d 1 - 59 -0.096594 1 Au d 1 170 -0.096594 2 Au d 1 - 62 -0.049641 1 Au d -1 173 -0.049641 2 Au d -1 + 64 0.442278 1 Au d 1 175 0.442278 2 Au d 1 + 69 0.349341 1 Au d 1 180 0.349341 2 Au d 1 + 54 -0.223088 1 Au d 1 165 -0.223088 2 Au d 1 + 59 -0.097205 1 Au d 1 170 -0.097205 2 Au d 1 - Vector 45 Occ=2.000000D+00 E=-1.229121D+01 Symmetry=eu - MO Center= -3.3D-17, -2.6D-16, -1.8D-09, r^2= 1.6D+00 + Vector 45 Occ=2.000000D+00 E=-1.229128D+01 Symmetry=eu + MO Center= -9.3D-17, -1.4D-16, -3.9D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.438813 1 Au d -1 173 -0.438813 2 Au d -1 - 67 0.346563 1 Au d -1 178 -0.346563 2 Au d -1 - 52 -0.221335 1 Au d -1 163 0.221335 2 Au d -1 - 57 -0.096444 1 Au d -1 168 0.096444 2 Au d -1 - 64 -0.055451 1 Au d 1 175 0.055451 2 Au d 1 + 62 0.439050 1 Au d -1 173 -0.439050 2 Au d -1 + 67 0.346750 1 Au d -1 178 -0.346750 2 Au d -1 + 52 -0.221454 1 Au d -1 163 0.221454 2 Au d -1 + 57 -0.096496 1 Au d -1 168 0.096496 2 Au d -1 + 64 -0.053543 1 Au d 1 175 0.053543 2 Au d 1 - Vector 46 Occ=2.000000D+00 E=-1.229681D+01 Symmetry=eu - MO Center= -5.6D-15, 9.3D-15, -2.6D-08, r^2= 1.6D+00 + Vector 46 Occ=2.000000D+00 E=-1.229674D+01 Symmetry=eu + MO Center= -3.1D-16, -1.2D-16, -3.3D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.438813 1 Au d 1 175 -0.438813 2 Au d 1 - 69 0.346563 1 Au d 1 180 -0.346563 2 Au d 1 - 54 -0.221335 1 Au d 1 165 0.221335 2 Au d 1 - 59 -0.096444 1 Au d 1 170 0.096444 2 Au d 1 - 62 0.055451 1 Au d -1 173 -0.055451 2 Au d -1 + 64 0.439050 1 Au d 1 175 -0.439050 2 Au d 1 + 69 0.346750 1 Au d 1 180 -0.346750 2 Au d 1 + 54 -0.221454 1 Au d 1 165 0.221454 2 Au d 1 + 59 -0.096496 1 Au d 1 170 0.096496 2 Au d 1 + 62 0.053543 1 Au d -1 173 -0.053543 2 Au d -1 - Vector 47 Occ=2.000000D+00 E=-4.140959D+00 Symmetry=a1g - MO Center= 1.1D-17, 1.3D-17, -8.6D-16, r^2= 1.8D+00 + Vector 47 Occ=2.000000D+00 E=-4.140960D+00 Symmetry=a1g + MO Center= -2.0D-17, -3.2D-17, 1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.665285 1 Au s 124 -0.665285 2 Au s - 11 0.628583 1 Au s 122 0.628583 2 Au s - 12 0.559592 1 Au s 123 0.559592 2 Au s + 13 -0.665286 1 Au s 124 -0.665286 2 Au s + 11 0.628584 1 Au s 122 0.628584 2 Au s + 12 0.559591 1 Au s 123 0.559591 2 Au s 14 -0.439709 1 Au s 125 -0.439709 2 Au s 10 -0.419225 1 Au s 121 -0.419225 2 Au s - Vector 48 Occ=2.000000D+00 E=-4.140282D+00 Symmetry=a2u - MO Center= 3.7D-14, 2.1D-14, 6.9D-13, r^2= 1.8D+00 + Vector 48 Occ=2.000000D+00 E=-4.140283D+00 Symmetry=a2u + MO Center= 3.7D-18, 2.4D-18, 2.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -0.664962 1 Au s 124 0.664962 2 Au s 11 0.629022 1 Au s 122 -0.629022 2 Au s 12 0.559528 1 Au s 123 -0.559528 2 Au s 14 -0.441177 1 Au s 125 0.441177 2 Au s - 10 -0.419477 1 Au s 121 0.419477 2 Au s + 10 -0.419476 1 Au s 121 0.419476 2 Au s - Vector 49 Occ=2.000000D+00 E=-3.176330D+00 Symmetry=a1g - MO Center= 4.0D-16, -7.8D-16, 1.6D-09, r^2= 1.6D+00 + Vector 49 Occ=2.000000D+00 E=-3.176329D+00 Symmetry=a1g + MO Center= 8.8D-16, -2.8D-15, -2.4D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.692660 1 Au f 0 205 -0.692660 2 Au f 0 101 0.049403 1 Au f 0 212 -0.049403 2 Au f 0 - Vector 50 Occ=2.000000D+00 E=-3.176219D+00 Symmetry=a2u - MO Center= 1.6D-17, -3.0D-16, -1.6D-09, r^2= 1.6D+00 + Vector 50 Occ=2.000000D+00 E=-3.176218D+00 Symmetry=a2u + MO Center= -2.4D-16, 2.2D-16, 2.4D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.692713 1 Au f 0 205 0.692713 2 Au f 0 101 0.049404 1 Au f 0 212 0.049404 2 Au f 0 - Vector 51 Occ=2.000000D+00 E=-3.175789D+00 Symmetry=eu - MO Center= 1.6D-14, 7.6D-15, 4.3D-09, r^2= 1.6D+00 + Vector 51 Occ=2.000000D+00 E=-3.175793D+00 Symmetry=eu + MO Center= 8.2D-13, 2.4D-13, 4.4D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.692020 1 Au f -1 204 0.692020 2 Au f -1 - 100 0.049171 1 Au f -1 211 0.049171 2 Au f -1 - 95 -0.030992 1 Au f 1 206 -0.030992 2 Au f 1 + 93 0.691952 1 Au f -1 204 0.691952 2 Au f -1 + 100 0.049166 1 Au f -1 211 0.049166 2 Au f -1 + 95 -0.032482 1 Au f 1 206 -0.032482 2 Au f 1 - Vector 52 Occ=2.000000D+00 E=-3.176270D+00 Symmetry=eu - MO Center= -1.2D-14, 8.8D-15, 5.5D-09, r^2= 1.6D+00 + Vector 52 Occ=2.000000D+00 E=-3.176266D+00 Symmetry=eu + MO Center= -8.8D-16, 9.2D-17, 3.6D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.692020 1 Au f 1 206 0.692020 2 Au f 1 - 102 0.049171 1 Au f 1 213 0.049171 2 Au f 1 - 93 0.030992 1 Au f -1 204 0.030992 2 Au f -1 + 95 0.691952 1 Au f 1 206 0.691952 2 Au f 1 + 102 0.049166 1 Au f 1 213 0.049166 2 Au f 1 + 93 0.032482 1 Au f -1 204 0.032482 2 Au f -1 - Vector 53 Occ=2.000000D+00 E=-3.176230D+00 Symmetry=eg - MO Center= 2.1D-16, -3.4D-16, -5.5D-09, r^2= 1.6D+00 + Vector 53 Occ=2.000000D+00 E=-3.175752D+00 Symmetry=eg + MO Center= -1.3D-13, -3.8D-14, -4.4D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.692024 1 Au f 1 206 -0.692024 2 Au f 1 - 102 0.049274 1 Au f 1 213 -0.049274 2 Au f 1 - 93 0.031079 1 Au f -1 204 -0.031079 2 Au f -1 + 93 0.691960 1 Au f -1 204 -0.691960 2 Au f -1 + 100 0.049269 1 Au f -1 211 -0.049269 2 Au f -1 + 95 -0.032486 1 Au f 1 206 0.032486 2 Au f 1 - Vector 54 Occ=2.000000D+00 E=-3.175748D+00 Symmetry=eg - MO Center= -4.9D-16, 1.1D-16, -4.3D-09, r^2= 1.6D+00 + Vector 54 Occ=2.000000D+00 E=-3.176225D+00 Symmetry=eg + MO Center= 6.5D-16, -4.8D-17, -3.6D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.692024 1 Au f -1 204 -0.692024 2 Au f -1 - 100 0.049274 1 Au f -1 211 -0.049274 2 Au f -1 - 95 -0.031079 1 Au f 1 206 0.031079 2 Au f 1 + 95 0.691960 1 Au f 1 206 -0.691960 2 Au f 1 + 102 0.049269 1 Au f 1 213 -0.049269 2 Au f 1 + 93 0.032486 1 Au f -1 204 -0.032486 2 Au f -1 Vector 55 Occ=2.000000D+00 E=-3.175464D+00 Symmetry=b1g - MO Center= -7.8D-15, -5.7D-15, 7.2D-10, r^2= 1.6D+00 + MO Center= 9.2D-15, -1.9D-13, 4.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.692776 1 Au f 2 207 -0.692776 2 Au f 2 103 0.049057 1 Au f 2 214 -0.049057 2 Au f 2 Vector 56 Occ=2.000000D+00 E=-3.175464D+00 Symmetry=b2g - MO Center= -1.5D-14, -1.7D-14, 3.6D-10, r^2= 1.6D+00 + MO Center= -8.3D-13, -3.9D-14, 1.2D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.692776 1 Au f -2 203 -0.692776 2 Au f -2 99 0.049057 1 Au f -2 210 -0.049057 2 Au f -2 - Vector 57 Occ=2.000000D+00 E=-3.175461D+00 Symmetry=b2u - MO Center= -1.9D-15, 7.7D-16, -7.2D-10, r^2= 1.6D+00 + Vector 57 Occ=2.000000D+00 E=-3.175460D+00 Symmetry=b2u + MO Center= -1.5D-15, 3.5D-14, -6.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.692774 1 Au f 2 207 0.692774 2 Au f 2 103 0.049104 1 Au f 2 214 0.049104 2 Au f 2 - Vector 58 Occ=2.000000D+00 E=-3.175461D+00 Symmetry=b1u - MO Center= 1.5D-15, 9.4D-15, -3.6D-10, r^2= 1.6D+00 + Vector 58 Occ=2.000000D+00 E=-3.175460D+00 Symmetry=b1u + MO Center= 1.5D-13, 7.2D-15, 6.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.692774 1 Au f -2 203 0.692774 2 Au f -2 99 0.049104 1 Au f -2 210 0.049104 2 Au f -2 - Vector 59 Occ=2.000000D+00 E=-3.174119D+00 Symmetry=eg - MO Center= -1.5D-17, 1.2D-17, 1.5D-09, r^2= 1.6D+00 + Vector 59 Occ=2.000000D+00 E=-3.174115D+00 Symmetry=eg + MO Center= -8.6D-16, 1.3D-16, 1.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.691244 1 Au f -3 202 -0.691244 2 Au f -3 - 98 0.048731 1 Au f -3 209 -0.048731 2 Au f -3 - 97 0.047163 1 Au f 3 208 -0.047163 2 Au f 3 + 91 0.691240 1 Au f -3 202 -0.691240 2 Au f -3 + 98 0.048730 1 Au f -3 209 -0.048730 2 Au f -3 + 97 0.047223 1 Au f 3 208 -0.047223 2 Au f 3 - Vector 60 Occ=2.000000D+00 E=-3.176483D+00 Symmetry=eg - MO Center= -7.8D-17, 4.8D-17, 2.0D-09, r^2= 1.6D+00 + Vector 60 Occ=2.000000D+00 E=-3.176486D+00 Symmetry=eg + MO Center= -2.5D-17, 3.9D-17, 2.1D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.691244 1 Au f 3 208 -0.691244 2 Au f 3 - 104 0.048731 1 Au f 3 215 -0.048731 2 Au f 3 - 91 -0.047163 1 Au f -3 202 0.047163 2 Au f -3 + 97 0.691240 1 Au f 3 208 -0.691240 2 Au f 3 + 104 0.048730 1 Au f 3 215 -0.048730 2 Au f 3 + 91 -0.047223 1 Au f -3 202 0.047223 2 Au f -3 - Vector 61 Occ=2.000000D+00 E=-3.176482D+00 Symmetry=eu - MO Center= 7.2D-17, 9.5D-17, -2.0D-09, r^2= 1.6D+00 + Vector 61 Occ=2.000000D+00 E=-3.174114D+00 Symmetry=eu + MO Center= -6.8D-19, 1.1D-18, -1.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.691244 1 Au f 3 208 0.691244 2 Au f 3 - 104 0.048724 1 Au f 3 215 0.048724 2 Au f 3 - 91 -0.047167 1 Au f -3 202 -0.047167 2 Au f -3 - - Vector 62 Occ=2.000000D+00 E=-3.174118D+00 Symmetry=eu - MO Center= -6.0D-17, -1.9D-16, -1.5D-09, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 91 0.691244 1 Au f -3 202 0.691244 2 Au f -3 + 91 0.691240 1 Au f -3 202 0.691240 2 Au f -3 98 0.048724 1 Au f -3 209 0.048724 2 Au f -3 - 97 0.047167 1 Au f 3 208 0.047167 2 Au f 3 + 97 0.047224 1 Au f 3 208 0.047224 2 Au f 3 + + Vector 62 Occ=2.000000D+00 E=-3.176486D+00 Symmetry=eu + MO Center= 4.5D-19, 2.1D-19, -2.1D-09, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.691240 1 Au f 3 208 0.691240 2 Au f 3 + 104 0.048724 1 Au f 3 215 0.048724 2 Au f 3 + 91 -0.047224 1 Au f -3 202 -0.047224 2 Au f -3 Vector 63 Occ=2.000000D+00 E=-2.331233D+00 Symmetry=a1g - MO Center= -1.5D-17, 1.6D-18, -6.5D-13, r^2= 1.9D+00 + MO Center= 7.9D-18, 2.1D-17, 5.1D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.514156 1 Au pz 152 -0.514156 2 Au pz @@ -1291,7 +1332,7 @@ task dft 44 0.112726 1 Au pz 155 -0.112726 2 Au pz Vector 64 Occ=2.000000D+00 E=-2.319544D+00 Symmetry=a2u - MO Center= -2.1D-17, -3.7D-18, 3.1D-16, r^2= 1.9D+00 + MO Center= 8.1D-17, 1.1D-16, -4.8D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.519562 1 Au pz 152 0.519562 2 Au pz @@ -1300,48 +1341,48 @@ task dft 29 0.203059 1 Au pz 140 0.203059 2 Au pz 44 0.111750 1 Au pz 155 0.111750 2 Au pz - Vector 65 Occ=2.000000D+00 E=-2.313927D+00 Symmetry=eu - MO Center= 8.1D-15, -3.3D-14, 4.2D-12, r^2= 1.9D+00 + Vector 65 Occ=2.000000D+00 E=-2.313947D+00 Symmetry=eu + MO Center= -3.0D-15, 1.2D-14, -1.4D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.516144 1 Au py 151 0.516144 2 Au py - 34 -0.440309 1 Au py 145 -0.440309 2 Au py - 37 0.257380 1 Au py 148 0.257380 2 Au py - 28 0.202380 1 Au py 139 0.202380 2 Au py - 43 0.112839 1 Au py 154 0.112839 2 Au py + 40 0.516097 1 Au py 151 0.516097 2 Au py + 34 -0.440269 1 Au py 145 -0.440269 2 Au py + 37 0.257357 1 Au py 148 0.257357 2 Au py + 28 0.202362 1 Au py 139 0.202362 2 Au py + 43 0.112829 1 Au py 154 0.112829 2 Au py - Vector 66 Occ=2.000000D+00 E=-2.314016D+00 Symmetry=eu - MO Center= -2.0D-15, 1.1D-14, 3.1D-12, r^2= 1.9D+00 + Vector 66 Occ=2.000000D+00 E=-2.313996D+00 Symmetry=eu + MO Center= -1.3D-14, 1.9D-15, -8.2D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.516144 1 Au px 150 0.516144 2 Au px - 33 -0.440309 1 Au px 144 -0.440309 2 Au px - 36 0.257380 1 Au px 147 0.257380 2 Au px - 27 0.202380 1 Au px 138 0.202380 2 Au px - 42 0.112839 1 Au px 153 0.112839 2 Au px + 39 0.516097 1 Au px 150 0.516097 2 Au px + 33 -0.440269 1 Au px 144 -0.440269 2 Au px + 36 0.257357 1 Au px 147 0.257357 2 Au px + 27 0.202362 1 Au px 138 0.202362 2 Au px + 42 0.112829 1 Au px 153 0.112829 2 Au px - Vector 67 Occ=2.000000D+00 E=-2.312863D+00 Symmetry=eg - MO Center= -6.7D-15, 2.1D-14, -4.2D-12, r^2= 1.9D+00 + Vector 67 Occ=2.000000D+00 E=-2.312936D+00 Symmetry=eg + MO Center= 2.8D-20, 1.5D-19, 7.9D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.517006 1 Au py 151 -0.517006 2 Au py - 34 -0.440717 1 Au py 145 0.440717 2 Au py - 37 0.257576 1 Au py 148 -0.257576 2 Au py - 28 0.202580 1 Au py 139 -0.202580 2 Au py - 43 0.112259 1 Au py 154 -0.112259 2 Au py + 39 0.516937 1 Au px 150 -0.516937 2 Au px + 33 -0.440658 1 Au px 144 0.440658 2 Au px + 36 0.257541 1 Au px 147 -0.257541 2 Au px + 27 0.202553 1 Au px 138 -0.202553 2 Au px + 42 0.112244 1 Au px 153 -0.112244 2 Au px - Vector 68 Occ=2.000000D+00 E=-2.312955D+00 Symmetry=eg - MO Center= -1.2D-15, 6.3D-17, -3.1D-12, r^2= 1.9D+00 + Vector 68 Occ=2.000000D+00 E=-2.312881D+00 Symmetry=eg + MO Center= -5.7D-15, 2.6D-14, 1.7D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.517006 1 Au px 150 -0.517006 2 Au px - 33 -0.440717 1 Au px 144 0.440717 2 Au px - 36 0.257576 1 Au px 147 -0.257576 2 Au px - 27 0.202580 1 Au px 138 -0.202580 2 Au px - 42 0.112259 1 Au px 153 -0.112259 2 Au px + 40 0.516937 1 Au py 151 -0.516937 2 Au py + 34 -0.440658 1 Au py 145 0.440658 2 Au py + 37 0.257541 1 Au py 148 -0.257541 2 Au py + 28 0.202553 1 Au py 139 -0.202553 2 Au py + 43 0.112244 1 Au py 154 -0.112244 2 Au py Vector 69 Occ=2.000000D+00 E=-3.740503D-01 Symmetry=a1g - MO Center= 1.8D-12, 1.3D-11, 4.2D-13, r^2= 2.1D+00 + MO Center= -1.1D-14, 5.0D-15, 4.9D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.316673 1 Au d 0 189 0.316673 2 Au d 0 @@ -1350,28 +1391,28 @@ task dft 14 -0.149772 1 Au s 125 -0.149772 2 Au s 63 -0.148629 1 Au d 0 174 -0.148629 2 Au d 0 - Vector 70 Occ=2.000000D+00 E=-3.377243D-01 Symmetry=eu - MO Center= 8.6D-15, -2.1D-14, 1.4D-12, r^2= 2.3D+00 + Vector 70 Occ=2.000000D+00 E=-3.377124D-01 Symmetry=eu + MO Center= 1.8D-14, -6.9D-15, 1.4D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 0.334687 1 Au d 1 190 -0.334687 2 Au d 1 - 74 0.297733 1 Au d 1 185 -0.297733 2 Au d 1 - 84 0.176357 1 Au d 1 195 -0.176357 2 Au d 1 - 64 -0.159381 1 Au d 1 175 0.159381 2 Au d 1 - 69 -0.065777 1 Au d 1 180 0.065777 2 Au d 1 + 77 0.332916 1 Au d -1 188 -0.332916 2 Au d -1 + 72 0.296158 1 Au d -1 183 -0.296158 2 Au d -1 + 82 0.175424 1 Au d -1 193 -0.175424 2 Au d -1 + 62 -0.158538 1 Au d -1 173 0.158538 2 Au d -1 + 67 -0.065429 1 Au d -1 178 0.065429 2 Au d -1 - Vector 71 Occ=2.000000D+00 E=-3.377116D-01 Symmetry=eu - MO Center= -2.0D-12, -1.3D-11, 1.1D-12, r^2= 2.3D+00 + Vector 71 Occ=2.000000D+00 E=-3.377234D-01 Symmetry=eu + MO Center= 3.7D-14, -6.3D-15, 1.4D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.334687 1 Au d -1 188 -0.334687 2 Au d -1 - 72 0.297733 1 Au d -1 183 -0.297733 2 Au d -1 - 82 0.176357 1 Au d -1 193 -0.176357 2 Au d -1 - 62 -0.159381 1 Au d -1 173 0.159381 2 Au d -1 - 67 -0.065777 1 Au d -1 178 0.065777 2 Au d -1 + 79 0.332916 1 Au d 1 190 -0.332916 2 Au d 1 + 74 0.296158 1 Au d 1 185 -0.296158 2 Au d 1 + 84 0.175424 1 Au d 1 195 -0.175424 2 Au d 1 + 64 -0.158538 1 Au d 1 175 0.158538 2 Au d 1 + 69 -0.065429 1 Au d 1 180 0.065429 2 Au d 1 - Vector 72 Occ=2.000000D+00 E=-3.010038D-01 Symmetry=b2g - MO Center= 1.6D-13, 1.1D-14, -1.6D-16, r^2= 2.4D+00 + Vector 72 Occ=2.000000D+00 E=-3.010037D-01 Symmetry=b2g + MO Center= -9.1D-15, -2.2D-14, 1.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.345472 1 Au d -2 187 0.345472 2 Au d -2 @@ -1380,8 +1421,8 @@ task dft 61 -0.165484 1 Au d -2 172 -0.165484 2 Au d -2 66 -0.068199 1 Au d -2 177 -0.068199 2 Au d -2 - Vector 73 Occ=2.000000D+00 E=-3.010038D-01 Symmetry=b1g - MO Center= 1.2D-13, -8.6D-13, 2.5D-16, r^2= 2.4D+00 + Vector 73 Occ=2.000000D+00 E=-3.010037D-01 Symmetry=b1g + MO Center= -2.2D-15, -1.6D-14, -2.1D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.345472 1 Au d 2 191 0.345472 2 Au d 2 @@ -1390,8 +1431,8 @@ task dft 65 -0.165484 1 Au d 2 176 -0.165484 2 Au d 2 70 -0.068199 1 Au d 2 181 -0.068199 2 Au d 2 - Vector 74 Occ=2.000000D+00 E=-2.882164D-01 Symmetry=b1u - MO Center= 8.7D-15, 1.2D-16, 6.5D-16, r^2= 2.5D+00 + Vector 74 Occ=2.000000D+00 E=-2.882163D-01 Symmetry=b1u + MO Center= -7.3D-16, -1.4D-17, -3.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.354413 1 Au d -2 187 -0.354413 2 Au d -2 @@ -1400,8 +1441,8 @@ task dft 61 -0.169417 1 Au d -2 172 0.169417 2 Au d -2 66 -0.069727 1 Au d -2 177 0.069727 2 Au d -2 - Vector 75 Occ=2.000000D+00 E=-2.882164D-01 Symmetry=b2u - MO Center= 6.4D-16, -2.9D-14, -2.8D-16, r^2= 2.5D+00 + Vector 75 Occ=2.000000D+00 E=-2.882163D-01 Symmetry=b2u + MO Center= -2.6D-17, 9.1D-16, 2.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.354413 1 Au d 2 191 -0.354413 2 Au d 2 @@ -1410,138 +1451,128 @@ task dft 65 -0.169417 1 Au d 2 176 0.169417 2 Au d 2 70 -0.069727 1 Au d 2 181 0.069727 2 Au d 2 - Vector 76 Occ=2.000000D+00 E=-2.760490D-01 Symmetry=eg - MO Center= -7.3D-16, 1.3D-14, -1.2D-12, r^2= 2.7D+00 + Vector 76 Occ=2.000000D+00 E=-2.760285D-01 Symmetry=eg + MO Center= -1.1D-11, -3.4D-13, -1.6D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.344074 1 Au d -1 188 0.344074 2 Au d -1 - 72 0.309508 1 Au d -1 183 0.309508 2 Au d -1 - 82 0.176745 1 Au d -1 193 0.176745 2 Au d -1 - 62 -0.163963 1 Au d -1 173 -0.163963 2 Au d -1 - 79 0.111675 1 Au d 1 190 0.111675 2 Au d 1 + 79 0.349037 1 Au d 1 190 0.349037 2 Au d 1 + 74 0.313972 1 Au d 1 185 0.313972 2 Au d 1 + 84 0.179294 1 Au d 1 195 0.179294 2 Au d 1 + 64 -0.166328 1 Au d 1 175 -0.166328 2 Au d 1 + 77 -0.095034 1 Au d -1 188 -0.095034 2 Au d -1 - Vector 77 Occ=2.000000D+00 E=-2.760292D-01 Symmetry=eg - MO Center= -4.1D-15, -2.5D-15, -1.4D-12, r^2= 2.7D+00 + Vector 77 Occ=2.000000D+00 E=-2.760496D-01 Symmetry=eg + MO Center= 1.5D-15, 6.4D-16, -1.3D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 0.344074 1 Au d 1 190 0.344074 2 Au d 1 - 74 0.309508 1 Au d 1 185 0.309508 2 Au d 1 - 84 0.176745 1 Au d 1 195 0.176745 2 Au d 1 - 64 -0.163963 1 Au d 1 175 -0.163963 2 Au d 1 - 77 -0.111675 1 Au d -1 188 -0.111675 2 Au d -1 + 77 0.349037 1 Au d -1 188 0.349037 2 Au d -1 + 72 0.313972 1 Au d -1 183 0.313972 2 Au d -1 + 82 0.179294 1 Au d -1 193 0.179294 2 Au d -1 + 62 -0.166328 1 Au d -1 173 -0.166328 2 Au d -1 + 79 0.095034 1 Au d 1 190 0.095034 2 Au d 1 Vector 78 Occ=2.000000D+00 E=-2.711493D-01 Symmetry=a2u - MO Center= 7.1D-15, 1.3D-15, 1.7D-12, r^2= 2.7D+00 + MO Center= -4.6D-15, 1.4D-15, 1.6D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.343848 1 Au d 0 189 -0.343848 2 Au d 0 73 0.311463 1 Au d 0 184 -0.311463 2 Au d 0 83 0.183177 1 Au d 0 194 -0.183177 2 Au d 0 63 -0.164501 1 Au d 0 174 0.164501 2 Au d 0 - 16 -0.123234 1 Au s 127 0.123234 2 Au s + 16 -0.123227 1 Au s 127 0.123227 2 Au s Vector 79 Occ=2.000000D+00 E=-2.615589D-01 Symmetry=a1g - MO Center= 1.8D-14, 3.7D-13, -2.2D-12, r^2= 3.6D+00 + MO Center= 4.6D-16, -1.5D-14, -2.0D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.360160 1 Au s 128 0.360160 2 Au s - 16 0.294203 1 Au s 127 0.294203 2 Au s - 14 -0.292319 1 Au s 125 -0.292319 2 Au s - 13 -0.277436 1 Au s 124 -0.277436 2 Au s - 11 0.188030 1 Au s 122 0.188030 2 Au s + 16 0.294202 1 Au s 127 0.294202 2 Au s + 14 -0.292320 1 Au s 125 -0.292320 2 Au s + 13 -0.277435 1 Au s 124 -0.277435 2 Au s + 11 0.188031 1 Au s 122 0.188031 2 Au s Vector 80 Occ=0.000000D+00 E=-1.363575D-01 Symmetry=a2u - MO Center= -1.3D-15, -5.3D-16, 1.3D-15, r^2= 6.6D+00 + MO Center= -3.1D-15, 1.1D-15, -5.9D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.518980 1 Au pz 161 0.518980 2 Au pz - 16 -0.455976 1 Au s 127 0.455976 2 Au s + 50 0.518976 1 Au pz 161 0.518976 2 Au pz + 16 -0.455972 1 Au s 127 0.455972 2 Au s 13 0.268926 1 Au s 124 -0.268926 2 Au s - 14 0.245645 1 Au s 125 -0.245645 2 Au s + 14 0.245646 1 Au s 125 -0.245646 2 Au s 12 -0.174403 1 Au s 123 0.174403 2 Au s - Vector 81 Occ=0.000000D+00 E=-2.370401D-02 Symmetry=eu - MO Center= -1.0D-13, -4.7D-14, 1.7D-15, r^2= 6.6D+00 + Vector 81 Occ=0.000000D+00 E=-2.370397D-02 Symmetry=eu + MO Center= -6.1D-15, 1.3D-14, -1.5D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.506234 1 Au px 159 0.506234 2 Au px - 49 0.234988 1 Au py 160 0.234988 2 Au py - 39 -0.151324 1 Au px 150 -0.151324 2 Au px - 33 0.084285 1 Au px 144 0.084285 2 Au px - 40 -0.070243 1 Au py 151 -0.070243 2 Au py + 49 0.504201 1 Au py 160 0.504201 2 Au py + 48 -0.239319 1 Au px 159 -0.239319 2 Au px + 40 -0.150716 1 Au py 151 -0.150716 2 Au py + 34 0.083946 1 Au py 145 0.083946 2 Au py + 39 0.071538 1 Au px 150 0.071538 2 Au px - Vector 82 Occ=0.000000D+00 E=-2.370401D-02 Symmetry=eu - MO Center= -1.2D-15, 2.5D-15, -8.6D-15, r^2= 6.6D+00 + Vector 82 Occ=0.000000D+00 E=-2.370397D-02 Symmetry=eu + MO Center= 2.2D-15, 1.1D-15, -1.8D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.506234 1 Au py 160 0.506234 2 Au py - 48 -0.234988 1 Au px 159 -0.234988 2 Au px - 40 -0.151324 1 Au py 151 -0.151324 2 Au py - 34 0.084285 1 Au py 145 0.084285 2 Au py - 39 0.070243 1 Au px 150 0.070243 2 Au px + 48 0.504201 1 Au px 159 0.504201 2 Au px + 49 0.239319 1 Au py 160 0.239319 2 Au py + 39 -0.150716 1 Au px 150 -0.150716 2 Au px + 33 0.083946 1 Au px 144 0.083946 2 Au px + 40 -0.071538 1 Au py 151 -0.071538 2 Au py - Vector 83 Occ=0.000000D+00 E=-4.481106D-03 Symmetry=a1g - MO Center= 4.4D-14, 1.4D-14, 4.3D-15, r^2= 8.5D+00 + Vector 83 Occ=0.000000D+00 E=-4.481108D-03 Symmetry=a1g + MO Center= -2.8D-16, 7.5D-16, -2.2D-15, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.595502 1 Au pz 161 -0.595502 2 Au pz 17 -0.465932 1 Au s 128 -0.465932 2 Au s 16 0.295055 1 Au s 127 0.295055 2 Au s 41 -0.198161 1 Au pz 152 0.198161 2 Au pz - 15 -0.120413 1 Au s 126 -0.120413 2 Au s + 15 -0.120412 1 Au s 126 -0.120412 2 Au s - Vector 84 Occ=0.000000D+00 E= 5.322041D-02 Symmetry=eg - MO Center= -6.0D-13, -3.4D-12, -1.7D-11, r^2= 8.6D+00 + Vector 84 Occ=0.000000D+00 E= 5.322043D-02 Symmetry=eg + MO Center= 4.4D-14, -3.3D-14, 4.9D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.741538 1 Au py 160 -0.741538 2 Au py - 48 -0.420427 1 Au px 159 0.420427 2 Au px - 87 -0.137028 1 Au d -1 198 -0.137028 2 Au d -1 - 40 -0.132625 1 Au py 151 0.132625 2 Au py - 89 -0.077691 1 Au d 1 200 -0.077691 2 Au d 1 + 49 0.737351 1 Au py 160 -0.737351 2 Au py + 48 -0.427727 1 Au px 159 0.427727 2 Au px + 87 -0.136255 1 Au d -1 198 -0.136255 2 Au d -1 + 40 -0.131876 1 Au py 151 0.131876 2 Au py + 89 -0.079040 1 Au d 1 200 -0.079040 2 Au d 1 - Vector 85 Occ=0.000000D+00 E= 5.322041D-02 Symmetry=eg - MO Center= 7.3D-15, 6.3D-15, 2.4D-13, r^2= 8.6D+00 + Vector 85 Occ=0.000000D+00 E= 5.322043D-02 Symmetry=eg + MO Center= -4.8D-12, 1.5D-12, 4.4D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.741538 1 Au px 159 -0.741538 2 Au px - 49 0.420427 1 Au py 160 -0.420427 2 Au py - 89 0.137028 1 Au d 1 200 0.137028 2 Au d 1 - 39 -0.132625 1 Au px 150 0.132625 2 Au px - 87 -0.077691 1 Au d -1 198 -0.077691 2 Au d -1 + 48 0.737351 1 Au px 159 -0.737351 2 Au px + 49 0.427727 1 Au py 160 -0.427727 2 Au py + 89 0.136255 1 Au d 1 200 0.136255 2 Au d 1 + 39 -0.131876 1 Au px 150 0.131876 2 Au px + 87 -0.079040 1 Au d -1 198 -0.079040 2 Au d -1 - Vector 86 Occ=0.000000D+00 E= 1.106819D-01 Symmetry=a2u - MO Center= 3.0D-15, -6.9D-15, 1.2D-12, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 1.106816D-01 Symmetry=a2u + MO Center= -4.9D-15, -2.3D-15, -1.2D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 8.210247 1 Au s 128 -8.210247 2 Au s - 50 5.419404 1 Au pz 161 5.419404 2 Au pz - 16 -1.780333 1 Au s 127 1.780333 2 Au s - 88 1.333913 1 Au d 0 199 -1.333913 2 Au d 0 - 15 0.693010 1 Au s 126 -0.693010 2 Au s + 17 8.210170 1 Au s 128 -8.210170 2 Au s + 50 5.419368 1 Au pz 161 5.419368 2 Au pz + 16 -1.780290 1 Au s 127 1.780290 2 Au s + 88 1.333902 1 Au d 0 199 -1.333902 2 Au d 0 + 15 0.692985 1 Au s 126 -0.692985 2 Au s - Vector 87 Occ=0.000000D+00 E= 1.410791D-01 Symmetry=a1g - MO Center= 2.2D-14, -1.8D-14, 2.0D-12, r^2= 9.0D+00 + Vector 87 Occ=0.000000D+00 E= 1.410792D-01 Symmetry=a1g + MO Center= -2.8D-14, -2.1D-15, 3.6D-12, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.075336 1 Au s 127 1.075336 2 Au s - 17 -0.973058 1 Au s 128 -0.973058 2 Au s - 88 0.805735 1 Au d 0 199 0.805735 2 Au d 0 - 15 -0.453263 1 Au s 126 -0.453263 2 Au s - 50 0.357497 1 Au pz 161 -0.357497 2 Au pz + 16 1.075332 1 Au s 127 1.075332 2 Au s + 17 -0.973056 1 Au s 128 -0.973056 2 Au s + 88 0.805736 1 Au d 0 199 0.805736 2 Au d 0 + 15 -0.453260 1 Au s 126 -0.453260 2 Au s + 50 0.357498 1 Au pz 161 -0.357498 2 Au pz - Vector 88 Occ=0.000000D+00 E= 1.535419D-01 Symmetry=b1g - MO Center= -2.8D-15, 1.8D-15, 5.2D-15, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 90 0.683793 1 Au d 2 201 0.683793 2 Au d 2 - 85 -0.206460 1 Au d 2 196 -0.206460 2 Au d 2 - 75 -0.115227 1 Au d 2 186 -0.115227 2 Au d 2 - 80 -0.067371 1 Au d 2 191 -0.067371 2 Au d 2 - 65 0.051004 1 Au d 2 176 0.051004 2 Au d 2 - - Vector 89 Occ=0.000000D+00 E= 1.535419D-01 Symmetry=b2g - MO Center= -1.4D-15, -7.5D-16, 5.4D-15, r^2= 8.3D+00 + Vector 88 Occ=0.000000D+00 E= 1.535419D-01 Symmetry=b2g + MO Center= 8.2D-15, 5.9D-15, 9.8D-17, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.683793 1 Au d -2 197 0.683793 2 Au d -2 @@ -1550,48 +1581,48 @@ task dft 76 -0.067371 1 Au d -2 187 -0.067371 2 Au d -2 61 0.051004 1 Au d -2 172 0.051004 2 Au d -2 - Vector 90 Occ=0.000000D+00 E= 1.765503D-01 Symmetry=a2u - MO Center= -6.7D-14, -3.9D-14, -1.1D-12, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 1.535419D-01 Symmetry=b1g + MO Center= -1.5D-15, 1.5D-15, -4.3D-16, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.700005 1 Au s 128 -5.700005 2 Au s - 50 3.148898 1 Au pz 161 3.148898 2 Au pz - 88 1.835473 1 Au d 0 199 -1.835473 2 Au d 0 - 16 -1.118458 1 Au s 127 1.118458 2 Au s - 15 0.294366 1 Au s 126 -0.294366 2 Au s + 90 0.683793 1 Au d 2 201 0.683793 2 Au d 2 + 85 -0.206460 1 Au d 2 196 -0.206460 2 Au d 2 + 75 -0.115227 1 Au d 2 186 -0.115227 2 Au d 2 + 80 -0.067371 1 Au d 2 191 -0.067371 2 Au d 2 + 65 0.051004 1 Au d 2 176 0.051004 2 Au d 2 + + Vector 90 Occ=0.000000D+00 E= 1.765504D-01 Symmetry=a2u + MO Center= -9.6D-15, 3.3D-15, -3.8D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 5.699924 1 Au s 128 -5.699924 2 Au s + 50 3.148860 1 Au pz 161 3.148860 2 Au pz + 88 1.835462 1 Au d 0 199 -1.835462 2 Au d 0 + 16 -1.118415 1 Au s 127 1.118415 2 Au s + 15 0.294344 1 Au s 126 -0.294344 2 Au s Vector 91 Occ=0.000000D+00 E= 1.949667D-01 Symmetry=eu - MO Center= -1.0D-14, -9.6D-15, 1.9D-11, r^2= 1.0D+01 + MO Center= -1.4D-15, 1.4D-15, 1.5D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.582247 1 Au d 1 200 0.582247 2 Au d 1 - 87 0.559075 1 Au d -1 198 -0.559075 2 Au d -1 - 48 -0.240757 1 Au px 159 -0.240757 2 Au px - 49 -0.231175 1 Au py 160 -0.231175 2 Au py - 84 0.175523 1 Au d 1 195 -0.175523 2 Au d 1 + 87 0.580996 1 Au d -1 198 -0.580996 2 Au d -1 + 89 0.560375 1 Au d 1 200 -0.560375 2 Au d 1 + 49 -0.240239 1 Au py 160 -0.240239 2 Au py + 48 0.231713 1 Au px 159 0.231713 2 Au px + 82 -0.175146 1 Au d -1 193 0.175146 2 Au d -1 Vector 92 Occ=0.000000D+00 E= 1.949667D-01 Symmetry=eu - MO Center= 1.2D-14, -1.3D-14, 1.3D-12, r^2= 1.0D+01 + MO Center= -1.0D-14, -1.0D-14, 1.7D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.582247 1 Au d -1 198 -0.582247 2 Au d -1 - 89 0.559075 1 Au d 1 200 -0.559075 2 Au d 1 - 49 -0.240757 1 Au py 160 -0.240757 2 Au py - 48 0.231175 1 Au px 159 0.231175 2 Au px - 82 -0.175523 1 Au d -1 193 0.175523 2 Au d -1 + 89 -0.580996 1 Au d 1 200 0.580996 2 Au d 1 + 87 0.560375 1 Au d -1 198 -0.560375 2 Au d -1 + 48 -0.240239 1 Au px 159 -0.240239 2 Au px + 49 -0.231713 1 Au py 160 -0.231713 2 Au py + 84 0.175146 1 Au d 1 195 -0.175146 2 Au d 1 - Vector 93 Occ=0.000000D+00 E= 2.102413D-01 Symmetry=b2u - MO Center= -2.0D-14, -2.7D-14, -4.9D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 90 1.081899 1 Au d 2 201 -1.081899 2 Au d 2 - 85 -0.232301 1 Au d 2 196 0.232301 2 Au d 2 - 75 -0.101643 1 Au d 2 186 0.101643 2 Au d 2 - 80 -0.044204 1 Au d 2 191 0.044204 2 Au d 2 - 65 0.042934 1 Au d 2 176 -0.042934 2 Au d 2 - - Vector 94 Occ=0.000000D+00 E= 2.102413D-01 Symmetry=b1u - MO Center= -1.5D-13, 7.3D-14, -5.3D-15, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 2.102413D-01 Symmetry=b1u + MO Center= 5.4D-13, 1.0D-12, -6.5D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.081899 1 Au d -2 197 -1.081899 2 Au d -2 @@ -1600,128 +1631,138 @@ task dft 76 -0.044204 1 Au d -2 187 0.044204 2 Au d -2 61 0.042934 1 Au d -2 172 -0.042934 2 Au d -2 - Vector 95 Occ=0.000000D+00 E= 2.620887D-01 Symmetry=a1g - MO Center= -2.9D-14, 4.3D-14, -5.0D-13, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 2.102413D-01 Symmetry=b2u + MO Center= 4.3D-12, -2.5D-12, 1.2D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.323994 1 Au s 127 2.323994 2 Au s - 17 -1.296214 1 Au s 128 -1.296214 2 Au s - 15 -0.952124 1 Au s 126 -0.952124 2 Au s - 47 -0.821177 1 Au pz 158 0.821177 2 Au pz - 88 -0.589148 1 Au d 0 199 -0.589148 2 Au d 0 + 90 1.081899 1 Au d 2 201 -1.081899 2 Au d 2 + 85 -0.232301 1 Au d 2 196 0.232301 2 Au d 2 + 75 -0.101643 1 Au d 2 186 0.101643 2 Au d 2 + 80 -0.044204 1 Au d 2 191 0.044204 2 Au d 2 + 65 0.042934 1 Au d 2 176 -0.042934 2 Au d 2 - Vector 96 Occ=0.000000D+00 E= 2.660221D-01 Symmetry=eg - MO Center= 5.1D-14, 6.3D-14, -1.4D-12, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 2.620888D-01 Symmetry=a1g + MO Center= 6.9D-15, 4.8D-15, 2.3D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 1.619296 1 Au d -1 198 1.619296 2 Au d -1 - 49 1.554277 1 Au py 160 -1.554277 2 Au py - 89 -1.295180 1 Au d 1 200 -1.295180 2 Au d 1 - 48 1.243175 1 Au px 159 -1.243175 2 Au px - 82 -0.195914 1 Au d -1 193 -0.195914 2 Au d -1 + 16 2.323986 1 Au s 127 2.323986 2 Au s + 17 -1.296211 1 Au s 128 -1.296211 2 Au s + 15 -0.952119 1 Au s 126 -0.952119 2 Au s + 47 -0.821180 1 Au pz 158 0.821180 2 Au pz + 88 -0.589146 1 Au d 0 199 -0.589146 2 Au d 0 - Vector 97 Occ=0.000000D+00 E= 2.660221D-01 Symmetry=eg - MO Center= 2.1D-14, 3.1D-14, -1.7D-12, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 2.660220D-01 Symmetry=eg + MO Center= -3.8D-15, -2.9D-16, -1.3D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -1.619296 1 Au d 1 200 -1.619296 2 Au d 1 - 48 1.554277 1 Au px 159 -1.554277 2 Au px - 87 -1.295180 1 Au d -1 198 -1.295180 2 Au d -1 - 49 -1.243175 1 Au py 160 1.243175 2 Au py - 84 0.195914 1 Au d 1 195 0.195914 2 Au d 1 + 87 1.615625 1 Au d -1 198 1.615625 2 Au d -1 + 49 1.550754 1 Au py 160 -1.550754 2 Au py + 89 -1.299757 1 Au d 1 200 -1.299757 2 Au d 1 + 48 1.247569 1 Au px 159 -1.247569 2 Au px + 82 -0.195470 1 Au d -1 193 -0.195470 2 Au d -1 + + Vector 97 Occ=0.000000D+00 E= 2.660220D-01 Symmetry=eg + MO Center= 2.3D-13, 3.3D-13, -2.0D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 -1.615625 1 Au d 1 200 -1.615625 2 Au d 1 + 48 1.550754 1 Au px 159 -1.550754 2 Au px + 87 -1.299757 1 Au d -1 198 -1.299757 2 Au d -1 + 49 -1.247569 1 Au py 160 1.247569 2 Au py + 84 0.195470 1 Au d 1 195 0.195470 2 Au d 1 Vector 98 Occ=0.000000D+00 E= 2.965506D-01 Symmetry=eu - MO Center= -1.9D-14, 4.7D-14, 1.7D-13, r^2= 6.8D+00 + MO Center= 1.1D-15, 1.4D-14, 4.6D-13, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.392413 1 Au py 157 1.392413 2 Au py - 49 -0.837491 1 Au py 160 -0.837491 2 Au py - 45 -0.479773 1 Au px 156 -0.479773 2 Au px - 43 -0.365973 1 Au py 154 -0.365973 2 Au py - 48 0.288568 1 Au px 159 0.288568 2 Au px + 45 1.388049 1 Au px 156 1.388049 2 Au px + 48 -0.834866 1 Au px 159 -0.834866 2 Au px + 46 0.492256 1 Au py 157 0.492256 2 Au py + 42 -0.364826 1 Au px 153 -0.364826 2 Au px + 49 -0.296076 1 Au py 160 -0.296076 2 Au py Vector 99 Occ=0.000000D+00 E= 2.965506D-01 Symmetry=eu - MO Center= 1.4D-14, 8.5D-15, -7.2D-12, r^2= 6.8D+00 + MO Center= -6.2D-15, -3.3D-14, 3.8D-13, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.392413 1 Au px 156 1.392413 2 Au px - 48 -0.837491 1 Au px 159 -0.837491 2 Au px - 46 0.479773 1 Au py 157 0.479773 2 Au py - 42 -0.365973 1 Au px 153 -0.365973 2 Au px - 49 -0.288568 1 Au py 160 -0.288568 2 Au py + 46 1.388049 1 Au py 157 1.388049 2 Au py + 49 -0.834866 1 Au py 160 -0.834866 2 Au py + 45 -0.492256 1 Au px 156 -0.492256 2 Au px + 43 -0.364826 1 Au py 154 -0.364826 2 Au py + 48 0.296076 1 Au px 159 0.296076 2 Au px - Vector 100 Occ=0.000000D+00 E= 3.520489D-01 Symmetry=a1g - MO Center= 4.8D-15, -3.0D-14, 1.4D-13, r^2= 7.2D+00 + Vector 100 Occ=0.000000D+00 E= 3.520486D-01 Symmetry=a1g + MO Center= 1.6D-14, 5.2D-14, -2.6D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.878367 1 Au s 127 2.878367 2 Au s - 50 -1.826238 1 Au pz 161 1.826238 2 Au pz + 16 2.878370 1 Au s 127 2.878370 2 Au s + 50 -1.826237 1 Au pz 161 1.826237 2 Au pz 47 1.528801 1 Au pz 158 -1.528801 2 Au pz - 17 -1.182414 1 Au s 88 -1.177186 1 Au d 0 - 128 -1.182414 2 Au s 199 -1.177186 2 Au d 0 + 17 -1.182416 1 Au s 88 -1.177187 1 Au d 0 + 128 -1.182416 2 Au s 199 -1.177187 2 Au d 0 Vector 101 Occ=0.000000D+00 E= 3.728958D-01 Symmetry=eg - MO Center= -7.6D-16, 8.5D-16, 7.1D-12, r^2= 8.0D+00 + MO Center= -1.4D-14, 9.1D-15, -2.2D-13, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.773931 1 Au px 159 -1.773931 2 Au px - 49 -1.749996 1 Au py 160 1.749996 2 Au py - 45 -1.231644 1 Au px 156 1.231644 2 Au px - 46 1.215026 1 Au py 157 -1.215026 2 Au py - 89 -0.712307 1 Au d 1 200 -0.712307 2 Au d 1 + 48 1.777747 1 Au px 159 -1.777747 2 Au px + 49 -1.746118 1 Au py 160 1.746118 2 Au py + 45 -1.234295 1 Au px 156 1.234295 2 Au px + 46 1.212334 1 Au py 157 -1.212334 2 Au py + 89 -0.713839 1 Au d 1 200 -0.713839 2 Au d 1 Vector 102 Occ=0.000000D+00 E= 3.728958D-01 Symmetry=eg - MO Center= 1.8D-15, 1.8D-16, -9.3D-14, r^2= 8.0D+00 + MO Center= -4.5D-14, 2.6D-14, -7.2D-14, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 1.773931 1 Au py 160 -1.773931 2 Au py - 48 1.749996 1 Au px 159 -1.749996 2 Au px - 46 -1.231644 1 Au py 157 1.231644 2 Au py - 45 -1.215026 1 Au px 156 1.215026 2 Au px - 87 0.712307 1 Au d -1 198 0.712307 2 Au d -1 + 49 1.777747 1 Au py 160 -1.777747 2 Au py + 48 1.746118 1 Au px 159 -1.746118 2 Au px + 46 -1.234295 1 Au py 157 1.234295 2 Au py + 45 -1.212334 1 Au px 156 1.212334 2 Au px + 87 0.713839 1 Au d -1 198 0.713839 2 Au d -1 - Vector 103 Occ=0.000000D+00 E= 4.545811D-01 Symmetry=a2u - MO Center= -1.3D-15, -6.7D-16, -1.1D-12, r^2= 9.1D+00 + Vector 103 Occ=0.000000D+00 E= 4.545834D-01 Symmetry=a2u + MO Center= -1.9D-15, -1.3D-15, 2.1D-13, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 15.438627 1 Au s 128 -15.438627 2 Au s - 50 7.742642 1 Au pz 161 7.742642 2 Au pz - 16 -6.934420 1 Au s 127 6.934420 2 Au s - 15 2.043112 1 Au s 126 -2.043112 2 Au s - 88 2.014491 1 Au d 0 199 -2.014491 2 Au d 0 + 17 15.438072 1 Au s 128 -15.438072 2 Au s + 50 7.742400 1 Au pz 161 7.742400 2 Au pz + 16 -6.934218 1 Au s 127 6.934218 2 Au s + 15 2.043032 1 Au s 126 -2.043032 2 Au s + 88 2.014397 1 Au d 0 199 -2.014397 2 Au d 0 - Vector 104 Occ=0.000000D+00 E= 5.195702D-01 Symmetry=a2u - MO Center= 3.0D-15, -2.1D-15, -4.7D-13, r^2= 7.4D+00 + Vector 104 Occ=0.000000D+00 E= 5.195720D-01 Symmetry=a2u + MO Center= 1.1D-15, 4.6D-15, -1.7D-13, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 12.709525 1 Au s 128 -12.709525 2 Au s - 50 5.722815 1 Au pz 161 5.722815 2 Au pz - 16 -3.994504 1 Au s 127 3.994504 2 Au s - 88 2.292971 1 Au d 0 199 -2.292971 2 Au d 0 - 47 2.052730 1 Au pz 158 2.052730 2 Au pz + 17 12.710082 1 Au s 128 -12.710082 2 Au s + 50 5.723101 1 Au pz 161 5.723101 2 Au pz + 16 -3.994716 1 Au s 127 3.994716 2 Au s + 88 2.293046 1 Au d 0 199 -2.293046 2 Au d 0 + 47 2.052711 1 Au pz 158 2.052711 2 Au pz - Vector 105 Occ=0.000000D+00 E= 7.317143D-01 Symmetry=eu - MO Center= -1.2D-15, -4.9D-16, 4.0D-14, r^2= 4.5D+00 + Vector 105 Occ=0.000000D+00 E= 7.317144D-01 Symmetry=eu + MO Center= -1.1D-14, 6.1D-15, 6.7D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 0.966659 1 Au d -1 193 -0.966659 2 Au d -1 - 87 -0.508313 1 Au d -1 198 0.508313 2 Au d -1 - 77 -0.480016 1 Au d -1 188 0.480016 2 Au d -1 - 46 -0.240491 1 Au py 157 -0.240491 2 Au py - 72 -0.194229 1 Au d -1 183 0.194229 2 Au d -1 + 82 0.966157 1 Au d -1 193 -0.966157 2 Au d -1 + 87 -0.508049 1 Au d -1 198 0.508049 2 Au d -1 + 77 -0.479767 1 Au d -1 188 0.479767 2 Au d -1 + 46 -0.240366 1 Au py 157 -0.240366 2 Au py + 72 -0.194129 1 Au d -1 183 0.194129 2 Au d -1 - Vector 106 Occ=0.000000D+00 E= 7.317143D-01 Symmetry=eu - MO Center= 7.3D-15, -1.7D-15, 2.6D-13, r^2= 4.5D+00 + Vector 106 Occ=0.000000D+00 E= 7.317144D-01 Symmetry=eu + MO Center= 2.8D-13, 2.8D-14, 2.4D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.966659 1 Au d 1 195 -0.966659 2 Au d 1 - 89 -0.508313 1 Au d 1 200 0.508313 2 Au d 1 - 79 -0.480016 1 Au d 1 190 0.480016 2 Au d 1 - 45 0.240491 1 Au px 156 0.240491 2 Au px - 74 -0.194229 1 Au d 1 185 0.194229 2 Au d 1 + 84 0.966157 1 Au d 1 195 -0.966157 2 Au d 1 + 89 -0.508049 1 Au d 1 200 0.508049 2 Au d 1 + 79 -0.479767 1 Au d 1 190 0.479767 2 Au d 1 + 45 0.240366 1 Au px 156 0.240366 2 Au px + 74 -0.194129 1 Au d 1 185 0.194129 2 Au d 1 - Vector 107 Occ=0.000000D+00 E= 7.422948D-01 Symmetry=b1g - MO Center= -3.3D-15, -1.1D-16, 6.3D-15, r^2= 4.6D+00 + Vector 107 Occ=0.000000D+00 E= 7.422949D-01 Symmetry=b1g + MO Center= 4.5D-14, -1.5D-14, -4.7D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.092964 1 Au d 2 196 1.092964 2 Au d 2 @@ -1730,8 +1771,8 @@ task dft 75 -0.163631 1 Au d 2 186 -0.163631 2 Au d 2 110 0.148614 1 Au f 2 221 -0.148614 2 Au f 2 - Vector 108 Occ=0.000000D+00 E= 7.422948D-01 Symmetry=b2g - MO Center= -2.6D-15, -1.8D-14, 5.2D-15, r^2= 4.6D+00 + Vector 108 Occ=0.000000D+00 E= 7.422949D-01 Symmetry=b2g + MO Center= 1.9D-14, -8.3D-15, 3.8D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 1.092964 1 Au d -2 192 1.092964 2 Au d -2 @@ -1741,67 +1782,67 @@ task dft 106 0.148614 1 Au f -2 217 -0.148614 2 Au f -2 Vector 109 Occ=0.000000D+00 E= 8.148268D-01 Symmetry=a1g - MO Center= -2.5D-16, -8.5D-15, 1.3D-12, r^2= 5.4D+00 + MO Center= -2.9D-14, -1.7D-14, 1.1D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.062874 1 Au d 0 194 1.062874 2 Au d 0 - 15 0.761661 1 Au s 126 0.761661 2 Au s + 15 0.761658 1 Au s 126 0.761658 2 Au s 88 -0.588232 1 Au d 0 199 -0.588232 2 Au d 0 78 -0.537971 1 Au d 0 189 -0.537971 2 Au d 0 - 16 -0.468320 1 Au s 127 -0.468320 2 Au s + 16 -0.468318 1 Au s 127 -0.468318 2 Au s Vector 110 Occ=0.000000D+00 E= 8.180977D-01 Symmetry=b1u - MO Center= 3.3D-16, 8.8D-16, -5.0D-15, r^2= 5.6D+00 + MO Center= 7.2D-15, -2.0D-15, -6.6D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 1.224831 1 Au d -2 192 -1.224831 2 Au d -2 - 86 -0.732909 1 Au d -2 197 0.732909 2 Au d -2 + 86 -0.732908 1 Au d -2 197 0.732908 2 Au d -2 76 -0.530372 1 Au d -2 187 0.530372 2 Au d -2 71 -0.169269 1 Au d -2 182 0.169269 2 Au d -2 61 0.115100 1 Au d -2 172 -0.115100 2 Au d -2 Vector 111 Occ=0.000000D+00 E= 8.180977D-01 Symmetry=b2u - MO Center= -5.9D-16, 1.2D-16, -6.2D-15, r^2= 5.6D+00 + MO Center= 4.2D-14, -5.9D-14, -1.7D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.224831 1 Au d 2 196 -1.224831 2 Au d 2 - 90 -0.732909 1 Au d 2 201 0.732909 2 Au d 2 + 90 -0.732908 1 Au d 2 201 0.732908 2 Au d 2 80 -0.530372 1 Au d 2 191 0.530372 2 Au d 2 75 -0.169269 1 Au d 2 186 0.169269 2 Au d 2 65 0.115100 1 Au d 2 176 -0.115100 2 Au d 2 - Vector 112 Occ=0.000000D+00 E= 8.761153D-01 Symmetry=a2u - MO Center= -2.7D-15, 1.6D-15, -1.5D-12, r^2= 5.4D+00 + Vector 112 Occ=0.000000D+00 E= 8.761145D-01 Symmetry=a2u + MO Center= 2.9D-16, -4.4D-17, -1.1D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.115637 1 Au pz 158 2.115637 2 Au pz - 83 1.926975 1 Au d 0 194 -1.926975 2 Au d 0 - 16 1.201135 1 Au s 127 -1.201135 2 Au s - 17 0.818206 1 Au s 128 -0.818206 2 Au s - 15 -0.635446 1 Au s 126 0.635446 2 Au s + 47 2.115659 1 Au pz 158 2.115659 2 Au pz + 83 1.926987 1 Au d 0 194 -1.926987 2 Au d 0 + 16 1.201160 1 Au s 127 -1.201160 2 Au s + 17 0.818235 1 Au s 128 -0.818235 2 Au s + 15 -0.635479 1 Au s 126 0.635479 2 Au s Vector 113 Occ=0.000000D+00 E= 8.789554D-01 Symmetry=eg - MO Center= 1.0D-14, 1.4D-13, 4.7D-13, r^2= 5.9D+00 + MO Center= 2.0D-13, 2.4D-12, 4.7D-13, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 -1.246498 1 Au d -1 193 -1.246498 2 Au d -1 - 87 1.221933 1 Au d -1 198 1.221933 2 Au d -1 - 49 1.200475 1 Au py 160 -1.200475 2 Au py - 84 -0.483955 1 Au d 1 195 -0.483955 2 Au d 1 - 77 0.478358 1 Au d -1 188 0.478358 2 Au d -1 + 82 -1.241735 1 Au d -1 193 -1.241735 2 Au d -1 + 87 1.217263 1 Au d -1 198 1.217263 2 Au d -1 + 49 1.195887 1 Au py 160 -1.195887 2 Au py + 84 -0.496049 1 Au d 1 195 -0.496049 2 Au d 1 + 89 0.486273 1 Au d 1 200 0.486273 2 Au d 1 Vector 114 Occ=0.000000D+00 E= 8.789554D-01 Symmetry=eg - MO Center= -7.3D-15, 3.2D-14, -1.7D-12, r^2= 5.9D+00 + MO Center= 1.2D-16, -6.1D-16, -1.8D-12, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 1.246498 1 Au d 1 195 1.246498 2 Au d 1 - 89 -1.221933 1 Au d 1 200 -1.221933 2 Au d 1 - 48 1.200475 1 Au px 159 -1.200475 2 Au px - 82 -0.483955 1 Au d -1 193 -0.483955 2 Au d -1 - 79 -0.478358 1 Au d 1 190 -0.478358 2 Au d 1 + 84 1.241735 1 Au d 1 195 1.241735 2 Au d 1 + 89 -1.217263 1 Au d 1 200 -1.217263 2 Au d 1 + 48 1.195887 1 Au px 159 -1.195887 2 Au px + 82 -0.496049 1 Au d -1 193 -0.496049 2 Au d -1 + 87 0.486273 1 Au d -1 198 0.486273 2 Au d -1 - Vector 115 Occ=0.000000D+00 E= 8.979050D-01 Symmetry=b1g - MO Center= -8.0D-15, 4.0D-15, 2.2D-14, r^2= 3.7D+00 + Vector 115 Occ=0.000000D+00 E= 8.979051D-01 Symmetry=b1g + MO Center= -3.2D-13, 5.4D-14, 2.9D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 0.637925 1 Au f 2 221 -0.637925 2 Au f 2 @@ -1810,8 +1851,8 @@ task dft 90 0.105463 1 Au d 2 201 0.105463 2 Au d 2 96 -0.064197 1 Au f 2 207 0.064197 2 Au f 2 - Vector 116 Occ=0.000000D+00 E= 8.979050D-01 Symmetry=b2g - MO Center= -1.9D-16, 2.6D-14, -2.4D-14, r^2= 3.7D+00 + Vector 116 Occ=0.000000D+00 E= 8.979051D-01 Symmetry=b2g + MO Center= -6.6D-15, -6.1D-14, -1.1D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.637925 1 Au f -2 217 -0.637925 2 Au f -2 @@ -1820,74 +1861,74 @@ task dft 86 0.105463 1 Au d -2 197 0.105463 2 Au d -2 92 -0.064197 1 Au f -2 203 0.064197 2 Au f -2 - Vector 117 Occ=0.000000D+00 E= 9.294499D-01 Symmetry=eu - MO Center= -5.1D-16, -5.3D-15, 1.0D-13, r^2= 4.2D+00 + Vector 117 Occ=0.000000D+00 E= 9.294500D-01 Symmetry=eu + MO Center= 4.0D-15, -5.2D-16, -6.2D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 0.609589 1 Au f -1 218 0.609589 2 Au f -1 - 82 -0.495142 1 Au d -1 193 0.495142 2 Au d -1 - 87 0.316618 1 Au d -1 198 -0.316618 2 Au d -1 - 46 -0.253024 1 Au py 157 -0.253024 2 Au py - 77 0.197060 1 Au d -1 188 -0.197060 2 Au d -1 + 109 0.609137 1 Au f 1 220 0.609137 2 Au f 1 + 84 -0.494776 1 Au d 1 195 0.494776 2 Au d 1 + 89 0.316384 1 Au d 1 200 -0.316384 2 Au d 1 + 45 0.252837 1 Au px 156 0.252837 2 Au px + 79 0.196914 1 Au d 1 190 -0.196914 2 Au d 1 - Vector 118 Occ=0.000000D+00 E= 9.294499D-01 Symmetry=eu - MO Center= -2.7D-13, 3.3D-14, -3.9D-13, r^2= 4.2D+00 + Vector 118 Occ=0.000000D+00 E= 9.294500D-01 Symmetry=eu + MO Center= -2.5D-16, -2.0D-15, 6.8D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 0.609589 1 Au f 1 220 0.609589 2 Au f 1 - 84 -0.495142 1 Au d 1 195 0.495142 2 Au d 1 - 89 0.316618 1 Au d 1 200 -0.316618 2 Au d 1 - 45 0.253024 1 Au px 156 0.253024 2 Au px - 79 0.197060 1 Au d 1 190 -0.197060 2 Au d 1 + 107 0.609137 1 Au f -1 218 0.609137 2 Au f -1 + 82 -0.494776 1 Au d -1 193 0.494776 2 Au d -1 + 87 0.316384 1 Au d -1 198 -0.316384 2 Au d -1 + 46 -0.252837 1 Au py 157 -0.252837 2 Au py + 77 0.196914 1 Au d -1 188 -0.196914 2 Au d -1 - Vector 119 Occ=0.000000D+00 E= 9.660155D-01 Symmetry=eu - MO Center= 2.8D-17, 2.3D-17, 1.1D-12, r^2= 3.2D+00 + Vector 119 Occ=0.000000D+00 E= 9.660156D-01 Symmetry=eu + MO Center= 1.9D-17, -1.6D-17, 1.2D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.676070 1 Au f -3 216 0.676070 2 Au f -3 - 91 -0.069937 1 Au f -3 202 -0.069937 2 Au f -3 - 98 0.045831 1 Au f -3 111 0.045799 1 Au f 3 - 209 0.045831 2 Au f -3 222 0.045799 2 Au f 3 + 111 0.676066 1 Au f 3 222 0.676066 2 Au f 3 + 97 -0.069936 1 Au f 3 208 -0.069936 2 Au f 3 + 104 0.045831 1 Au f 3 105 -0.045844 1 Au f -3 + 215 0.045831 2 Au f 3 216 -0.045844 2 Au f -3 - Vector 120 Occ=0.000000D+00 E= 9.660155D-01 Symmetry=eu - MO Center= -2.3D-16, -1.1D-15, 1.2D-12, r^2= 3.2D+00 + Vector 120 Occ=0.000000D+00 E= 9.660156D-01 Symmetry=eu + MO Center= 1.2D-17, 1.3D-17, 1.0D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.676070 1 Au f 3 222 0.676070 2 Au f 3 - 97 -0.069937 1 Au f 3 208 -0.069937 2 Au f 3 - 104 0.045831 1 Au f 3 105 -0.045799 1 Au f -3 - 215 0.045831 2 Au f 3 216 -0.045799 2 Au f -3 + 105 0.676066 1 Au f -3 216 0.676066 2 Au f -3 + 91 -0.069936 1 Au f -3 202 -0.069936 2 Au f -3 + 98 0.045831 1 Au f -3 111 0.045844 1 Au f 3 + 209 0.045831 2 Au f -3 222 0.045844 2 Au f 3 Vector 121 Occ=0.000000D+00 E= 1.002571D+00 Symmetry=eg - MO Center= 2.8D-12, 1.2D-11, -9.6D-13, r^2= 3.2D+00 + MO Center= 2.9D-13, -6.6D-14, -1.2D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.681264 1 Au f -3 216 -0.681264 2 Au f -3 - 91 -0.073059 1 Au f -3 202 0.073059 2 Au f -3 - 98 0.054670 1 Au f -3 209 -0.054670 2 Au f -3 - 111 0.046472 1 Au f 3 222 -0.046472 2 Au f 3 + 111 0.681246 1 Au f 3 222 -0.681246 2 Au f 3 + 97 -0.073057 1 Au f 3 208 0.073057 2 Au f 3 + 104 0.054669 1 Au f 3 215 -0.054669 2 Au f 3 + 105 -0.046728 1 Au f -3 216 0.046728 2 Au f -3 Vector 122 Occ=0.000000D+00 E= 1.002571D+00 Symmetry=eg - MO Center= -1.1D-13, 2.3D-14, -1.2D-12, r^2= 3.2D+00 + MO Center= -2.0D-16, -1.7D-15, -1.0D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.681264 1 Au f 3 222 -0.681264 2 Au f 3 - 97 -0.073059 1 Au f 3 208 0.073059 2 Au f 3 - 104 0.054670 1 Au f 3 215 -0.054670 2 Au f 3 - 105 -0.046472 1 Au f -3 216 0.046472 2 Au f -3 + 105 0.681246 1 Au f -3 216 -0.681246 2 Au f -3 + 91 -0.073057 1 Au f -3 202 0.073057 2 Au f -3 + 98 0.054669 1 Au f -3 209 -0.054669 2 Au f -3 + 111 0.046728 1 Au f 3 222 -0.046728 2 Au f 3 Vector 123 Occ=0.000000D+00 E= 1.018442D+00 Symmetry=a1g - MO Center= 4.2D-14, -2.8D-14, 3.6D-13, r^2= 3.5D+00 + MO Center= -8.3D-15, 1.1D-14, 2.5D-13, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.406619 1 Au s 127 2.406619 2 Au s - 15 -1.585045 1 Au s 126 -1.585045 2 Au s - 47 1.093863 1 Au pz 158 -1.093863 2 Au pz + 16 2.406612 1 Au s 127 2.406612 2 Au s + 15 -1.585037 1 Au s 126 -1.585037 2 Au s + 47 1.093864 1 Au pz 158 -1.093864 2 Au pz 50 -1.001500 1 Au pz 161 1.001500 2 Au pz - 17 -0.891724 1 Au s 128 -0.891724 2 Au s + 17 -0.891721 1 Au s 128 -0.891721 2 Au s Vector 124 Occ=0.000000D+00 E= 1.103579D+00 Symmetry=b2u - MO Center= 2.5D-12, -9.2D-12, -2.2D-14, r^2= 3.0D+00 + MO Center= 8.7D-12, -5.1D-12, -3.8D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 0.704409 1 Au f 2 221 0.704409 2 Au f 2 @@ -1897,7 +1938,7 @@ task dft 103 0.076984 1 Au f 2 214 0.076984 2 Au f 2 Vector 125 Occ=0.000000D+00 E= 1.103579D+00 Symmetry=b1u - MO Center= -4.4D-12, 1.6D-13, 2.4D-14, r^2= 3.0D+00 + MO Center= 1.6D-12, 2.8D-12, 2.8D-18, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.704409 1 Au f -2 217 0.704409 2 Au f -2 @@ -1907,197 +1948,197 @@ task dft 99 0.076984 1 Au f -2 210 0.076984 2 Au f -2 Vector 126 Occ=0.000000D+00 E= 1.208842D+00 Symmetry=a1g - MO Center= -3.4D-14, -3.1D-14, -4.2D-14, r^2= 5.7D+00 + MO Center= 9.3D-16, -3.4D-16, 3.6D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.592633 1 Au s 126 5.592633 2 Au s - 16 -4.741728 1 Au s 127 -4.741728 2 Au s - 14 -3.101452 1 Au s 125 -3.101452 2 Au s - 17 1.520853 1 Au s 128 1.520853 2 Au s - 44 -0.676048 1 Au pz 155 0.676048 2 Au pz + 15 5.592635 1 Au s 126 5.592635 2 Au s + 16 -4.741733 1 Au s 127 -4.741733 2 Au s + 14 -3.101451 1 Au s 125 -3.101451 2 Au s + 17 1.520855 1 Au s 128 1.520855 2 Au s + 44 -0.676047 1 Au pz 155 0.676047 2 Au pz Vector 127 Occ=0.000000D+00 E= 1.366882D+00 Symmetry=eg - MO Center= -9.6D-17, 1.7D-16, -6.3D-14, r^2= 3.1D+00 + MO Center= 9.7D-17, 1.2D-16, -3.0D-13, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.753993 1 Au py 154 -0.753993 2 Au py - 82 0.723311 1 Au d -1 107 0.724297 1 Au f -1 - 193 0.723311 2 Au d -1 218 -0.724297 2 Au f -1 - 40 -0.483116 1 Au py 151 0.483116 2 Au py - 49 0.337640 1 Au py 160 -0.337640 2 Au py + 43 0.753978 1 Au py 154 -0.753978 2 Au py + 82 0.723297 1 Au d -1 107 0.724283 1 Au f -1 + 193 0.723297 2 Au d -1 218 -0.724283 2 Au f -1 + 40 -0.483106 1 Au py 151 0.483106 2 Au py + 49 0.337633 1 Au py 160 -0.337633 2 Au py Vector 128 Occ=0.000000D+00 E= 1.366882D+00 Symmetry=eg - MO Center= 4.7D-15, -2.5D-15, -6.0D-14, r^2= 3.1D+00 + MO Center= 3.3D-17, -1.2D-16, -8.0D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.753993 1 Au px 153 -0.753993 2 Au px - 84 -0.723311 1 Au d 1 109 -0.724297 1 Au f 1 - 195 -0.723311 2 Au d 1 220 0.724297 2 Au f 1 - 39 -0.483116 1 Au px 150 0.483116 2 Au px - 48 0.337640 1 Au px 159 -0.337640 2 Au px + 42 0.753978 1 Au px 153 -0.753978 2 Au px + 84 -0.723297 1 Au d 1 109 -0.724283 1 Au f 1 + 195 -0.723297 2 Au d 1 220 0.724283 2 Au f 1 + 39 -0.483106 1 Au px 150 0.483106 2 Au px + 48 0.337633 1 Au px 159 -0.337633 2 Au px - Vector 129 Occ=0.000000D+00 E= 1.421797D+00 Symmetry=a2u - MO Center= 7.6D-16, 7.8D-17, -2.2D-13, r^2= 4.8D+00 + Vector 129 Occ=0.000000D+00 E= 1.421802D+00 Symmetry=a2u + MO Center= 1.1D-16, -2.8D-17, -2.0D-13, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 12.924219 1 Au s 128 -12.924219 2 Au s - 16 -8.289411 1 Au s 127 8.289411 2 Au s - 15 6.513641 1 Au s 126 -6.513641 2 Au s - 50 5.710493 1 Au pz 161 5.710493 2 Au pz - 14 -3.183120 1 Au s 125 3.183120 2 Au s + 17 12.924236 1 Au s 128 -12.924236 2 Au s + 16 -8.289388 1 Au s 127 8.289388 2 Au s + 15 6.513603 1 Au s 126 -6.513603 2 Au s + 50 5.710513 1 Au pz 161 5.710513 2 Au pz + 14 -3.183094 1 Au s 125 3.183094 2 Au s Vector 130 Occ=0.000000D+00 E= 1.483477D+00 Symmetry=eu - MO Center= -2.6D-17, 4.2D-16, -5.0D-15, r^2= 4.0D+00 + MO Center= 7.3D-18, -1.0D-16, 8.6D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 2.317607 1 Au py 154 2.317607 2 Au py - 46 -1.683768 1 Au py 157 -1.683768 2 Au py - 40 -1.274264 1 Au py 151 -1.274264 2 Au py - 49 0.529493 1 Au py 160 0.529493 2 Au py - 34 0.211485 1 Au py 145 0.211485 2 Au py + 43 2.316825 1 Au py 154 2.316825 2 Au py + 46 -1.683200 1 Au py 157 -1.683200 2 Au py + 40 -1.273834 1 Au py 151 -1.273834 2 Au py + 49 0.529314 1 Au py 160 0.529314 2 Au py + 34 0.211414 1 Au py 145 0.211414 2 Au py Vector 131 Occ=0.000000D+00 E= 1.483477D+00 Symmetry=eu - MO Center= 1.3D-13, 8.5D-15, 1.3D-12, r^2= 4.0D+00 + MO Center= 7.9D-18, -6.0D-17, -2.8D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.317607 1 Au px 153 2.317607 2 Au px - 45 -1.683768 1 Au px 156 -1.683768 2 Au px - 39 -1.274264 1 Au px 150 -1.274264 2 Au px - 48 0.529493 1 Au px 159 0.529493 2 Au px - 33 0.211485 1 Au px 144 0.211485 2 Au px + 42 2.316825 1 Au px 153 2.316825 2 Au px + 45 -1.683200 1 Au px 156 -1.683200 2 Au px + 39 -1.273834 1 Au px 150 -1.273834 2 Au px + 48 0.529314 1 Au px 159 0.529314 2 Au px + 33 0.211414 1 Au px 144 0.211414 2 Au px Vector 132 Occ=0.000000D+00 E= 1.564790D+00 Symmetry=a2u - MO Center= -2.1D-16, -8.8D-17, 2.6D-14, r^2= 4.5D+00 + MO Center= 1.0D-16, -5.6D-17, 1.7D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.091775 1 Au s 128 -5.091775 2 Au s - 47 3.679439 1 Au pz 158 3.679439 2 Au pz - 44 -2.834389 1 Au pz 155 -2.834389 2 Au pz - 50 1.809739 1 Au pz 161 1.809739 2 Au pz - 41 1.343161 1 Au pz 152 1.343161 2 Au pz + 17 5.091968 1 Au s 128 -5.091968 2 Au s + 47 3.679538 1 Au pz 158 3.679538 2 Au pz + 44 -2.834413 1 Au pz 155 -2.834413 2 Au pz + 50 1.809823 1 Au pz 161 1.809823 2 Au pz + 41 1.343162 1 Au pz 152 1.343162 2 Au pz Vector 133 Occ=0.000000D+00 E= 1.572589D+00 Symmetry=eg - MO Center= 2.3D-17, 6.6D-17, -5.2D-15, r^2= 3.9D+00 + MO Center= -9.9D-17, -7.7D-17, -2.0D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 2.333118 1 Au py 154 -2.333118 2 Au py - 46 -2.135141 1 Au py 157 2.135141 2 Au py - 40 -1.188224 1 Au py 151 1.188224 2 Au py - 49 1.172993 1 Au py 160 -1.172993 2 Au py - 82 -0.592334 1 Au d -1 193 -0.592334 2 Au d -1 + 42 2.328749 1 Au px 153 -2.328749 2 Au px + 45 -2.131143 1 Au px 156 2.131143 2 Au px + 39 -1.185999 1 Au px 150 1.185999 2 Au px + 48 1.170797 1 Au px 159 -1.170797 2 Au px + 84 0.591224 1 Au d 1 195 0.591224 2 Au d 1 Vector 134 Occ=0.000000D+00 E= 1.572589D+00 Symmetry=eg - MO Center= 7.9D-15, -1.8D-14, 2.3D-13, r^2= 3.9D+00 + MO Center= -1.8D-16, 6.6D-17, 2.0D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.333118 1 Au px 153 -2.333118 2 Au px - 45 -2.135141 1 Au px 156 2.135141 2 Au px - 39 -1.188224 1 Au px 150 1.188224 2 Au px - 48 1.172993 1 Au px 159 -1.172993 2 Au px - 84 0.592334 1 Au d 1 195 0.592334 2 Au d 1 + 43 2.328749 1 Au py 154 -2.328749 2 Au py + 46 -2.131143 1 Au py 157 2.131143 2 Au py + 40 -1.185999 1 Au py 151 1.185999 2 Au py + 49 1.170797 1 Au py 160 -1.170797 2 Au py + 82 -0.591224 1 Au d -1 193 -0.591224 2 Au d -1 - Vector 135 Occ=0.000000D+00 E= 1.722017D+00 Symmetry=a1g - MO Center= 4.2D-15, -2.9D-15, -1.7D-14, r^2= 3.0D+00 + Vector 135 Occ=0.000000D+00 E= 1.722016D+00 Symmetry=a1g + MO Center= -3.7D-16, -2.2D-16, 5.8D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 2.456942 1 Au pz 155 -2.456942 2 Au pz - 15 2.054552 1 Au s 126 2.054552 2 Au s - 47 -1.850618 1 Au pz 158 1.850618 2 Au pz - 16 -1.627994 1 Au s 127 -1.627994 2 Au s + 15 2.054550 1 Au s 126 2.054550 2 Au s + 47 -1.850617 1 Au pz 158 1.850617 2 Au pz + 16 -1.627993 1 Au s 127 -1.627993 2 Au s 41 -1.245914 1 Au pz 152 1.245914 2 Au pz - Vector 136 Occ=0.000000D+00 E= 1.869301D+00 Symmetry=a2u - MO Center= 4.4D-17, -3.6D-17, -2.4D-13, r^2= 4.0D+00 + Vector 136 Occ=0.000000D+00 E= 1.869295D+00 Symmetry=a2u + MO Center= 1.5D-16, 6.7D-17, -9.4D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 10.140619 1 Au s 127 -10.140619 2 Au s - 15 -7.691333 1 Au s 126 7.691333 2 Au s - 47 5.640289 1 Au pz 158 5.640289 2 Au pz - 17 -4.688068 1 Au s 128 4.688068 2 Au s - 83 3.371746 1 Au d 0 194 -3.371746 2 Au d 0 + 16 10.140702 1 Au s 127 -10.140702 2 Au s + 15 -7.691382 1 Au s 126 7.691382 2 Au s + 47 5.640237 1 Au pz 158 5.640237 2 Au pz + 17 -4.688271 1 Au s 128 4.688271 2 Au s + 83 3.371735 1 Au d 0 194 -3.371735 2 Au d 0 Vector 137 Occ=0.000000D+00 E= 2.876301D+00 Symmetry=b1g - MO Center= 1.0D-16, -2.7D-16, 4.4D-16, r^2= 2.3D+00 + MO Center= 3.9D-17, 7.1D-17, 4.7D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.849214 1 Au f 2 214 -0.849214 2 Au f 2 - 110 -0.431172 1 Au f 2 221 0.431172 2 Au f 2 + 110 -0.431173 1 Au f 2 221 0.431173 2 Au f 2 96 -0.239262 1 Au f 2 207 0.239262 2 Au f 2 80 0.076238 1 Au d 2 191 0.076238 2 Au d 2 - 75 -0.075214 1 Au d 2 186 -0.075214 2 Au d 2 + 75 -0.075213 1 Au d 2 186 -0.075213 2 Au d 2 Vector 138 Occ=0.000000D+00 E= 2.876301D+00 Symmetry=b2g - MO Center= -7.0D-16, -2.2D-16, 8.6D-17, r^2= 2.3D+00 + MO Center= -1.4D-16, 2.2D-17, 3.9D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 0.849214 1 Au f -2 210 -0.849214 2 Au f -2 106 -0.431173 1 Au f -2 217 0.431173 2 Au f -2 92 -0.239262 1 Au f -2 203 0.239262 2 Au f -2 76 0.076238 1 Au d -2 187 0.076238 2 Au d -2 - 71 -0.075214 1 Au d -2 182 -0.075214 2 Au d -2 + 71 -0.075213 1 Au d -2 182 -0.075213 2 Au d -2 Vector 139 Occ=0.000000D+00 E= 2.922328D+00 Symmetry=eu - MO Center= 1.3D-15, 3.2D-15, 2.1D-12, r^2= 2.4D+00 + MO Center= -1.4D-16, -9.1D-16, 2.0D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.856881 1 Au f -3 209 0.856881 2 Au f -3 - 105 -0.472514 1 Au f -3 216 -0.472514 2 Au f -3 - 91 -0.238661 1 Au f -3 202 -0.238661 2 Au f -3 - 104 0.058311 1 Au f 3 215 0.058311 2 Au f 3 - 111 -0.032154 1 Au f 3 222 -0.032154 2 Au f 3 + 98 0.856873 1 Au f -3 209 0.856873 2 Au f -3 + 105 -0.472509 1 Au f -3 216 -0.472509 2 Au f -3 + 91 -0.238659 1 Au f -3 202 -0.238659 2 Au f -3 + 104 0.058430 1 Au f 3 215 0.058430 2 Au f 3 + 111 -0.032220 1 Au f 3 222 -0.032220 2 Au f 3 Vector 140 Occ=0.000000D+00 E= 2.922328D+00 Symmetry=eu - MO Center= -2.4D-14, -1.6D-13, 2.6D-12, r^2= 2.4D+00 + MO Center= 4.6D-15, 1.6D-16, 2.5D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.856881 1 Au f 3 215 0.856881 2 Au f 3 - 111 -0.472514 1 Au f 3 222 -0.472514 2 Au f 3 - 97 -0.238661 1 Au f 3 208 -0.238661 2 Au f 3 - 98 -0.058311 1 Au f -3 209 -0.058311 2 Au f -3 - 105 0.032154 1 Au f -3 216 0.032154 2 Au f -3 + 104 0.856873 1 Au f 3 215 0.856873 2 Au f 3 + 111 -0.472509 1 Au f 3 222 -0.472509 2 Au f 3 + 97 -0.238659 1 Au f 3 208 -0.238659 2 Au f 3 + 98 -0.058430 1 Au f -3 209 -0.058430 2 Au f -3 + 105 0.032220 1 Au f -3 216 0.032220 2 Au f -3 Vector 141 Occ=0.000000D+00 E= 2.943171D+00 Symmetry=eu - MO Center= -3.9D-17, 4.7D-16, 3.9D-13, r^2= 2.6D+00 + MO Center= -3.3D-15, 7.0D-17, 3.5D-13, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.821887 1 Au f -1 211 0.821887 2 Au f -1 - 107 -0.434934 1 Au f -1 218 -0.434934 2 Au f -1 - 77 -0.371645 1 Au d -1 188 0.371645 2 Au d -1 - 72 0.302431 1 Au d -1 183 -0.302431 2 Au d -1 - 82 0.279514 1 Au d -1 193 -0.279514 2 Au d -1 + 102 0.821838 1 Au f 1 213 0.821838 2 Au f 1 + 109 -0.434908 1 Au f 1 220 -0.434908 2 Au f 1 + 79 -0.371623 1 Au d 1 190 0.371623 2 Au d 1 + 74 0.302413 1 Au d 1 185 -0.302413 2 Au d 1 + 84 0.279497 1 Au d 1 195 -0.279497 2 Au d 1 Vector 142 Occ=0.000000D+00 E= 2.943171D+00 Symmetry=eu - MO Center= 4.1D-13, -1.5D-14, 2.9D-13, r^2= 2.6D+00 + MO Center= 9.2D-17, 2.0D-15, 3.9D-13, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.821887 1 Au f 1 213 0.821887 2 Au f 1 - 109 -0.434934 1 Au f 1 220 -0.434934 2 Au f 1 - 79 -0.371645 1 Au d 1 190 0.371645 2 Au d 1 - 74 0.302431 1 Au d 1 185 -0.302431 2 Au d 1 - 84 0.279514 1 Au d 1 195 -0.279514 2 Au d 1 + 100 0.821838 1 Au f -1 211 0.821838 2 Au f -1 + 107 -0.434908 1 Au f -1 218 -0.434908 2 Au f -1 + 77 -0.371623 1 Au d -1 188 0.371623 2 Au d -1 + 72 0.302413 1 Au d -1 183 -0.302413 2 Au d -1 + 82 0.279497 1 Au d -1 193 -0.279497 2 Au d -1 Vector 143 Occ=0.000000D+00 E= 2.951944D+00 Symmetry=eg - MO Center= 5.3D-18, -2.6D-17, -2.2D-12, r^2= 2.4D+00 + MO Center= -7.6D-18, -1.7D-16, -2.0D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.860286 1 Au f -3 209 -0.860286 2 Au f -3 - 105 -0.493892 1 Au f -3 216 0.493892 2 Au f -3 - 91 -0.238132 1 Au f -3 202 0.238132 2 Au f -3 - 104 0.058456 1 Au f 3 215 -0.058456 2 Au f 3 - 111 -0.033560 1 Au f 3 222 0.033560 2 Au f 3 + 98 0.860281 1 Au f -3 209 -0.860281 2 Au f -3 + 105 -0.493890 1 Au f -3 216 0.493890 2 Au f -3 + 91 -0.238130 1 Au f -3 202 0.238130 2 Au f -3 + 104 0.058516 1 Au f 3 215 -0.058516 2 Au f 3 + 111 -0.033594 1 Au f 3 222 0.033594 2 Au f 3 Vector 144 Occ=0.000000D+00 E= 2.951944D+00 Symmetry=eg - MO Center= -6.6D-15, -4.4D-14, -2.6D-12, r^2= 2.4D+00 + MO Center= 2.3D-16, 1.8D-16, -2.5D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.860286 1 Au f 3 215 -0.860286 2 Au f 3 - 111 -0.493892 1 Au f 3 222 0.493892 2 Au f 3 - 97 -0.238132 1 Au f 3 208 0.238132 2 Au f 3 - 98 -0.058456 1 Au f -3 209 0.058456 2 Au f -3 - 105 0.033560 1 Au f -3 216 -0.033560 2 Au f -3 + 104 0.860281 1 Au f 3 215 -0.860281 2 Au f 3 + 111 -0.493890 1 Au f 3 222 0.493890 2 Au f 3 + 97 -0.238130 1 Au f 3 208 0.238130 2 Au f 3 + 98 -0.058516 1 Au f -3 209 0.058516 2 Au f -3 + 105 0.033594 1 Au f -3 216 -0.033594 2 Au f -3 Vector 145 Occ=0.000000D+00 E= 2.955506D+00 Symmetry=a1g - MO Center= -2.7D-13, 1.0D-14, -2.5D-14, r^2= 2.9D+00 + MO Center= 5.0D-15, -7.8D-16, 2.9D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.979164 1 Au d 0 189 0.979164 2 Au d 0 @@ -2106,18 +2147,8 @@ task dft 16 -0.578105 1 Au s 127 -0.578105 2 Au s 101 -0.573933 1 Au f 0 212 0.573933 2 Au f 0 - Vector 146 Occ=0.000000D+00 E= 3.022954D+00 Symmetry=b1u - MO Center= -1.8D-16, 5.7D-15, -1.4D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.849289 1 Au f -2 210 0.849289 2 Au f -2 - 106 -0.547728 1 Au f -2 217 -0.547728 2 Au f -2 - 76 -0.286761 1 Au d -2 187 0.286761 2 Au d -2 - 71 0.252202 1 Au d -2 182 -0.252202 2 Au d -2 - 92 -0.230984 1 Au f -2 203 -0.230984 2 Au f -2 - - Vector 147 Occ=0.000000D+00 E= 3.022954D+00 Symmetry=b2u - MO Center= 1.7D-15, -3.0D-16, 1.7D-15, r^2= 2.6D+00 + Vector 146 Occ=0.000000D+00 E= 3.022954D+00 Symmetry=b2u + MO Center= 2.2D-17, -1.1D-16, -1.6D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.849289 1 Au f 2 214 0.849289 2 Au f 2 @@ -2126,8 +2157,18 @@ task dft 75 0.252202 1 Au d 2 186 -0.252202 2 Au d 2 96 -0.230984 1 Au f 2 207 -0.230984 2 Au f 2 + Vector 147 Occ=0.000000D+00 E= 3.022954D+00 Symmetry=b1u + MO Center= -4.6D-17, -5.2D-16, 9.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.849289 1 Au f -2 210 0.849289 2 Au f -2 + 106 -0.547728 1 Au f -2 217 -0.547728 2 Au f -2 + 76 -0.286761 1 Au d -2 187 0.286761 2 Au d -2 + 71 0.252202 1 Au d -2 182 -0.252202 2 Au d -2 + 92 -0.230984 1 Au f -2 203 -0.230984 2 Au f -2 + Vector 148 Occ=0.000000D+00 E= 3.080877D+00 Symmetry=b2g - MO Center= -1.2D-14, 1.6D-13, 8.3D-15, r^2= 2.8D+00 + MO Center= 1.9D-16, 2.3D-16, -1.4D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.295429 1 Au d -2 187 1.295429 2 Au d -2 @@ -2137,7 +2178,7 @@ task dft 86 0.215072 1 Au d -2 197 0.215072 2 Au d -2 Vector 149 Occ=0.000000D+00 E= 3.080877D+00 Symmetry=b1g - MO Center= 3.6D-14, -9.8D-16, 2.5D-14, r^2= 2.8D+00 + MO Center= -4.7D-15, 6.4D-16, 1.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.295429 1 Au d 2 191 1.295429 2 Au d 2 @@ -2147,27 +2188,27 @@ task dft 90 0.215072 1 Au d 2 201 0.215072 2 Au d 2 Vector 150 Occ=0.000000D+00 E= 3.111044D+00 Symmetry=eg - MO Center= 5.9D-15, -1.6D-14, 9.5D-13, r^2= 2.9D+00 + MO Center= 4.8D-16, -6.4D-16, 8.8D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 1.067978 1 Au d -1 188 1.067978 2 Au d -1 - 72 -0.894049 1 Au d -1 183 -0.894049 2 Au d -1 - 82 -0.629448 1 Au d -1 193 -0.629448 2 Au d -1 - 87 0.521412 1 Au d -1 198 0.521412 2 Au d -1 - 100 -0.498857 1 Au f -1 211 0.498857 2 Au f -1 + 77 1.067338 1 Au d -1 188 1.067338 2 Au d -1 + 72 -0.893514 1 Au d -1 183 -0.893514 2 Au d -1 + 82 -0.629071 1 Au d -1 193 -0.629071 2 Au d -1 + 87 0.521099 1 Au d -1 198 0.521099 2 Au d -1 + 100 -0.498558 1 Au f -1 211 0.498558 2 Au f -1 Vector 151 Occ=0.000000D+00 E= 3.111044D+00 Symmetry=eg - MO Center= -2.5D-14, 6.9D-14, 8.1D-13, r^2= 2.9D+00 + MO Center= -1.3D-15, -2.7D-16, 5.9D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 1.067978 1 Au d 1 190 1.067978 2 Au d 1 - 74 -0.894049 1 Au d 1 185 -0.894049 2 Au d 1 - 84 -0.629448 1 Au d 1 195 -0.629448 2 Au d 1 - 89 0.521412 1 Au d 1 200 0.521412 2 Au d 1 - 102 -0.498857 1 Au f 1 213 0.498857 2 Au f 1 + 79 1.067338 1 Au d 1 190 1.067338 2 Au d 1 + 74 -0.893514 1 Au d 1 185 -0.893514 2 Au d 1 + 84 -0.629071 1 Au d 1 195 -0.629071 2 Au d 1 + 89 0.521099 1 Au d 1 200 0.521099 2 Au d 1 + 102 -0.498558 1 Au f 1 213 0.498558 2 Au f 1 Vector 152 Occ=0.000000D+00 E= 3.122255D+00 Symmetry=b1u - MO Center= -1.9D-15, -1.2D-14, -7.2D-15, r^2= 2.8D+00 + MO Center= -4.3D-16, 8.1D-17, -3.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.302936 1 Au d -2 187 -1.302936 2 Au d -2 @@ -2177,7 +2218,7 @@ task dft 61 0.211360 1 Au d -2 172 -0.211360 2 Au d -2 Vector 153 Occ=0.000000D+00 E= 3.122255D+00 Symmetry=b2u - MO Center= 1.9D-14, 1.9D-14, -2.7D-14, r^2= 2.8D+00 + MO Center= 1.2D-15, 9.5D-16, -4.3D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.302936 1 Au d 2 191 -1.302936 2 Au d 2 @@ -2187,117 +2228,117 @@ task dft 65 0.211360 1 Au d 2 176 -0.211360 2 Au d 2 Vector 154 Occ=0.000000D+00 E= 3.143019D+00 Symmetry=eu - MO Center= -7.6D-16, -6.8D-17, -1.9D-12, r^2= 2.7D+00 + MO Center= -3.1D-17, -9.3D-16, -7.0D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 1.281998 1 Au d -1 188 -1.281998 2 Au d -1 - 72 -1.051900 1 Au d -1 183 1.051900 2 Au d -1 - 82 -0.675386 1 Au d -1 193 0.675386 2 Au d -1 - 87 0.238308 1 Au d -1 198 -0.238308 2 Au d -1 - 100 0.235067 1 Au f -1 211 0.235067 2 Au f -1 + 77 1.281814 1 Au d -1 188 -1.281814 2 Au d -1 + 72 -1.051749 1 Au d -1 183 1.051749 2 Au d -1 + 82 -0.675290 1 Au d -1 193 0.675290 2 Au d -1 + 87 0.238274 1 Au d -1 198 -0.238274 2 Au d -1 + 100 0.235034 1 Au f -1 211 0.235034 2 Au f -1 Vector 155 Occ=0.000000D+00 E= 3.143019D+00 Symmetry=eu - MO Center= -7.9D-15, 4.5D-16, -6.4D-13, r^2= 2.7D+00 + MO Center= -4.2D-17, 1.4D-18, -4.8D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 1.281998 1 Au d 1 190 -1.281998 2 Au d 1 - 74 -1.051900 1 Au d 1 185 1.051900 2 Au d 1 - 84 -0.675386 1 Au d 1 195 0.675386 2 Au d 1 - 89 0.238308 1 Au d 1 200 -0.238308 2 Au d 1 - 102 0.235067 1 Au f 1 213 0.235067 2 Au f 1 + 79 1.281814 1 Au d 1 190 -1.281814 2 Au d 1 + 74 -1.051749 1 Au d 1 185 1.051749 2 Au d 1 + 84 -0.675290 1 Au d 1 195 0.675290 2 Au d 1 + 89 0.238274 1 Au d 1 200 -0.238274 2 Au d 1 + 102 0.235034 1 Au f 1 213 0.235034 2 Au f 1 - Vector 156 Occ=0.000000D+00 E= 3.171867D+00 Symmetry=a2u - MO Center= -1.7D-16, 1.1D-16, 1.1D-13, r^2= 2.9D+00 + Vector 156 Occ=0.000000D+00 E= 3.171866D+00 Symmetry=a2u + MO Center= -4.4D-16, -1.3D-16, 6.7D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 1.563594 1 Au pz 83 1.557266 1 Au d 0 - 158 1.563594 2 Au pz 194 -1.557266 2 Au d 0 + 47 1.563609 1 Au pz 83 1.557274 1 Au d 0 + 158 1.563609 2 Au pz 194 -1.557274 2 Au d 0 78 -1.382127 1 Au d 0 189 1.382127 2 Au d 0 - 16 1.279801 1 Au s 127 -1.279801 2 Au s - 73 1.085870 1 Au d 0 184 -1.085870 2 Au d 0 + 16 1.279816 1 Au s 127 -1.279816 2 Au s + 73 1.085869 1 Au d 0 184 -1.085869 2 Au d 0 Vector 157 Occ=0.000000D+00 E= 3.246730D+00 Symmetry=eg - MO Center= -1.7D-18, -3.6D-17, -6.0D-13, r^2= 2.8D+00 + MO Center= -3.8D-17, -8.4D-18, -2.7D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 -0.966279 1 Au d -1 193 -0.966279 2 Au d -1 - 77 0.910312 1 Au d -1 188 0.910312 2 Au d -1 - 100 0.756564 1 Au f -1 211 -0.756564 2 Au f -1 - 107 -0.749895 1 Au f -1 218 0.749895 2 Au f -1 - 72 -0.640831 1 Au d -1 183 -0.640831 2 Au d -1 + 84 -0.966154 1 Au d 1 195 -0.966154 2 Au d 1 + 79 0.910194 1 Au d 1 190 0.910194 2 Au d 1 + 102 0.756466 1 Au f 1 213 -0.756466 2 Au f 1 + 109 -0.749797 1 Au f 1 220 0.749797 2 Au f 1 + 74 -0.640748 1 Au d 1 185 -0.640748 2 Au d 1 Vector 158 Occ=0.000000D+00 E= 3.246730D+00 Symmetry=eg - MO Center= 1.4D-15, -1.4D-16, -4.4D-13, r^2= 2.8D+00 + MO Center= -1.6D-17, -1.3D-16, -5.0D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -0.966279 1 Au d 1 195 -0.966279 2 Au d 1 - 79 0.910312 1 Au d 1 190 0.910312 2 Au d 1 - 102 0.756564 1 Au f 1 213 -0.756564 2 Au f 1 - 109 -0.749895 1 Au f 1 220 0.749895 2 Au f 1 - 74 -0.640831 1 Au d 1 185 -0.640831 2 Au d 1 + 82 -0.966154 1 Au d -1 193 -0.966154 2 Au d -1 + 77 0.910194 1 Au d -1 188 0.910194 2 Au d -1 + 100 0.756466 1 Au f -1 211 -0.756466 2 Au f -1 + 107 -0.749797 1 Au f -1 218 0.749797 2 Au f -1 + 72 -0.640748 1 Au d -1 183 -0.640748 2 Au d -1 - Vector 159 Occ=0.000000D+00 E= 3.405833D+00 Symmetry=a2u - MO Center= 3.0D-17, 7.8D-17, -8.9D-14, r^2= 3.0D+00 + Vector 159 Occ=0.000000D+00 E= 3.405829D+00 Symmetry=a2u + MO Center= -5.9D-17, -2.0D-18, -1.2D-13, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.647662 1 Au s 127 -4.647662 2 Au s - 47 4.200137 1 Au pz 158 4.200137 2 Au pz - 15 -3.467276 1 Au s 126 3.467276 2 Au s - 83 2.268974 1 Au d 0 194 -2.268974 2 Au d 0 - 108 1.442086 1 Au f 0 219 1.442086 2 Au f 0 + 16 4.647633 1 Au s 127 -4.647633 2 Au s + 47 4.200103 1 Au pz 158 4.200103 2 Au pz + 15 -3.467256 1 Au s 126 3.467256 2 Au s + 83 2.268951 1 Au d 0 194 -2.268951 2 Au d 0 + 108 1.442080 1 Au f 0 219 1.442080 2 Au f 0 Vector 160 Occ=0.000000D+00 E= 3.518949D+00 Symmetry=a1g - MO Center= -3.1D-15, -8.8D-16, -1.4D-13, r^2= 2.5D+00 + MO Center= -4.0D-16, 3.2D-16, -2.1D-13, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.150031 1 Au d 0 189 1.150031 2 Au d 0 + 78 1.150030 1 Au d 0 189 1.150030 2 Au d 0 73 -0.773534 1 Au d 0 184 -0.773534 2 Au d 0 44 0.752767 1 Au pz 155 -0.752767 2 Au pz 83 -0.730397 1 Au d 0 194 -0.730397 2 Au d 0 101 0.670598 1 Au f 0 212 -0.670598 2 Au f 0 - Vector 161 Occ=0.000000D+00 E= 4.610090D+00 Symmetry=a1g - MO Center= -1.0D-16, -9.1D-18, 1.1D-14, r^2= 2.8D+00 + Vector 161 Occ=0.000000D+00 E= 4.610089D+00 Symmetry=a1g + MO Center= -1.5D-17, -2.5D-17, -4.9D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.212713 1 Au s 125 8.212713 2 Au s - 13 -6.558041 1 Au s 124 -6.558041 2 Au s - 15 -6.473488 1 Au s 126 -6.473488 2 Au s - 16 3.436189 1 Au s 127 3.436189 2 Au s - 12 2.649766 1 Au s 123 2.649766 2 Au s + 13 -6.558040 1 Au s 124 -6.558040 2 Au s + 15 -6.473490 1 Au s 126 -6.473490 2 Au s + 16 3.436190 1 Au s 127 3.436190 2 Au s + 12 2.649765 1 Au s 123 2.649765 2 Au s Vector 162 Occ=0.000000D+00 E= 4.952924D+00 Symmetry=a2u - MO Center= -1.5D-15, 1.1D-16, 2.4D-13, r^2= 3.0D+00 + MO Center= -3.1D-18, -1.1D-18, 2.7D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.328851 1 Au s 125 -9.328851 2 Au s - 15 -9.117499 1 Au s 126 9.117499 2 Au s - 16 7.906533 1 Au s 127 -7.906533 2 Au s - 17 -7.734969 1 Au s 128 7.734969 2 Au s - 13 -6.945597 1 Au s 124 6.945597 2 Au s + 14 9.328855 1 Au s 125 -9.328855 2 Au s + 15 -9.117506 1 Au s 126 9.117506 2 Au s + 16 7.906547 1 Au s 127 -7.906547 2 Au s + 17 -7.735015 1 Au s 128 7.735015 2 Au s + 13 -6.945598 1 Au s 124 6.945598 2 Au s Vector 163 Occ=0.000000D+00 E= 6.570022D+00 Symmetry=eu - MO Center= -9.1D-17, 1.8D-17, -3.6D-16, r^2= 2.3D+00 + MO Center= 3.4D-14, -6.8D-15, -2.0D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -2.589661 1 Au px 150 -2.589661 2 Au px - 36 2.493844 1 Au px 147 2.493844 2 Au px - 42 1.706859 1 Au px 153 1.706859 2 Au px - 33 -1.191846 1 Au px 144 -1.191846 2 Au px - 45 -0.804552 1 Au px 156 -0.804552 2 Au px + 39 -2.583056 1 Au px 150 -2.583056 2 Au px + 36 2.487483 1 Au px 147 2.487483 2 Au px + 42 1.702505 1 Au px 153 1.702505 2 Au px + 33 -1.188806 1 Au px 144 -1.188806 2 Au px + 45 -0.802500 1 Au px 156 -0.802500 2 Au px Vector 164 Occ=0.000000D+00 E= 6.570022D+00 Symmetry=eu - MO Center= 4.8D-16, 2.7D-15, -3.8D-14, r^2= 2.3D+00 + MO Center= -7.2D-17, -2.6D-16, -2.5D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.589661 1 Au py 151 -2.589661 2 Au py - 37 2.493844 1 Au py 148 2.493844 2 Au py - 43 1.706859 1 Au py 154 1.706859 2 Au py - 34 -1.191846 1 Au py 145 -1.191846 2 Au py - 46 -0.804552 1 Au py 157 -0.804552 2 Au py + 40 -2.583056 1 Au py 151 -2.583056 2 Au py + 37 2.487483 1 Au py 148 2.487483 2 Au py + 43 1.702505 1 Au py 154 1.702505 2 Au py + 34 -1.188806 1 Au py 145 -1.188806 2 Au py + 46 -0.802500 1 Au py 157 -0.802500 2 Au py Vector 165 Occ=0.000000D+00 E= 6.616784D+00 Symmetry=a1g - MO Center= -7.4D-17, -3.6D-17, -1.8D-14, r^2= 2.4D+00 + MO Center= -3.4D-17, -7.6D-17, -3.3D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.754387 1 Au pz 152 2.754387 2 Au pz @@ -2307,37 +2348,37 @@ task dft 47 -1.059253 1 Au pz 158 1.059253 2 Au pz Vector 166 Occ=0.000000D+00 E= 6.630800D+00 Symmetry=eg - MO Center= -3.7D-14, -2.1D-14, 3.9D-14, r^2= 2.4D+00 + MO Center= 2.3D-16, 8.3D-16, 2.5D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -2.336133 1 Au px 150 2.336133 2 Au px - 36 2.222972 1 Au px 147 -2.222972 2 Au px - 42 1.606084 1 Au px 153 -1.606084 2 Au px - 40 -1.314974 1 Au py 151 1.314974 2 Au py - 37 1.251278 1 Au py 148 -1.251278 2 Au py + 39 -2.324387 1 Au px 150 2.324387 2 Au px + 36 2.211795 1 Au px 147 -2.211795 2 Au px + 42 1.598009 1 Au px 153 -1.598009 2 Au px + 40 -1.335628 1 Au py 151 1.335628 2 Au py + 37 1.270931 1 Au py 148 -1.270931 2 Au py Vector 167 Occ=0.000000D+00 E= 6.630800D+00 Symmetry=eg - MO Center= -3.1D-17, 2.5D-17, 3.3D-15, r^2= 2.4D+00 + MO Center= -7.9D-19, 1.2D-18, 1.9D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.336133 1 Au py 151 2.336133 2 Au py - 37 2.222972 1 Au py 148 -2.222972 2 Au py - 43 1.606084 1 Au py 154 -1.606084 2 Au py - 39 1.314974 1 Au px 150 -1.314974 2 Au px - 36 -1.251278 1 Au px 147 1.251278 2 Au px + 40 -2.324387 1 Au py 151 2.324387 2 Au py + 37 2.211795 1 Au py 148 -2.211795 2 Au py + 43 1.598009 1 Au py 154 -1.598009 2 Au py + 39 1.335628 1 Au px 150 -1.335628 2 Au px + 36 -1.270931 1 Au px 147 1.270931 2 Au px - Vector 168 Occ=0.000000D+00 E= 6.812453D+00 Symmetry=a2u - MO Center= -2.2D-17, 5.9D-19, 1.8D-14, r^2= 2.3D+00 + Vector 168 Occ=0.000000D+00 E= 6.812454D+00 Symmetry=a2u + MO Center= -1.2D-17, -2.7D-17, -3.1D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.766462 1 Au pz 152 -2.766462 2 Au pz 38 2.578768 1 Au pz 149 2.578768 2 Au pz - 44 1.925608 1 Au pz 155 1.925608 2 Au pz - 17 -1.413915 1 Au s 128 1.413915 2 Au s + 44 1.925607 1 Au pz 155 1.925607 2 Au pz + 17 -1.413933 1 Au s 128 1.413933 2 Au s 35 -1.213965 1 Au pz 146 -1.213965 2 Au pz Vector 169 Occ=0.000000D+00 E= 1.480422D+01 Symmetry=b2g - MO Center= -1.6D-18, 7.4D-18, 3.3D-16, r^2= 1.9D+00 + MO Center= 2.4D-17, 9.3D-18, 2.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.414746 1 Au d -2 177 1.414746 2 Au d -2 @@ -2347,7 +2388,7 @@ task dft 81 -0.246430 1 Au d -2 192 -0.246430 2 Au d -2 Vector 170 Occ=0.000000D+00 E= 1.480422D+01 Symmetry=b1g - MO Center= -5.6D-18, 1.7D-18, 4.5D-16, r^2= 1.9D+00 + MO Center= -6.6D-18, 2.5D-18, 2.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.414746 1 Au d 2 181 1.414746 2 Au d 2 @@ -2357,7 +2398,7 @@ task dft 85 -0.246430 1 Au d 2 196 -0.246430 2 Au d 2 Vector 171 Occ=0.000000D+00 E= 1.482830D+01 Symmetry=b1u - MO Center= -4.9D-18, 6.1D-18, 7.2D-16, r^2= 1.9D+00 + MO Center= -8.0D-18, 2.0D-18, -3.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.417005 1 Au d -2 177 -1.417005 2 Au d -2 @@ -2367,7 +2408,7 @@ task dft 81 -0.277526 1 Au d -2 192 0.277526 2 Au d -2 Vector 172 Occ=0.000000D+00 E= 1.482830D+01 Symmetry=b2u - MO Center= -7.5D-18, -1.2D-17, -5.4D-16, r^2= 1.9D+00 + MO Center= 3.5D-18, 1.1D-18, -1.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.417005 1 Au d 2 181 -1.417005 2 Au d 2 @@ -2377,47 +2418,47 @@ task dft 85 -0.277526 1 Au d 2 196 0.277526 2 Au d 2 Vector 173 Occ=0.000000D+00 E= 1.483266D+01 Symmetry=eu - MO Center= -1.5D-17, -2.6D-17, 4.4D-12, r^2= 1.9D+00 + MO Center= 4.1D-18, 6.6D-18, 8.3D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.227915 1 Au d -1 178 -1.227915 2 Au d -1 - 72 -0.930144 1 Au d -1 183 0.930144 2 Au d -1 - 62 -0.835185 1 Au d -1 173 0.835185 2 Au d -1 - 69 -0.708999 1 Au d 1 180 0.708999 2 Au d 1 - 74 0.537066 1 Au d 1 185 -0.537066 2 Au d 1 + 67 1.204048 1 Au d -1 178 -1.204048 2 Au d -1 + 72 -0.912065 1 Au d -1 183 0.912065 2 Au d -1 + 62 -0.818951 1 Au d -1 173 0.818951 2 Au d -1 + 69 -0.748815 1 Au d 1 180 0.748815 2 Au d 1 + 74 0.567226 1 Au d 1 185 -0.567226 2 Au d 1 Vector 174 Occ=0.000000D+00 E= 1.483266D+01 Symmetry=eu - MO Center= -5.1D-17, 3.0D-17, -2.7D-11, r^2= 1.9D+00 + MO Center= 2.5D-16, -9.4D-17, -2.4D-11, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.227915 1 Au d 1 180 -1.227915 2 Au d 1 - 74 -0.930144 1 Au d 1 185 0.930144 2 Au d 1 - 64 -0.835185 1 Au d 1 175 0.835185 2 Au d 1 - 67 0.708999 1 Au d -1 178 -0.708999 2 Au d -1 - 72 -0.537066 1 Au d -1 183 0.537066 2 Au d -1 + 69 1.204048 1 Au d 1 180 -1.204048 2 Au d 1 + 74 -0.912065 1 Au d 1 185 0.912065 2 Au d 1 + 64 -0.818951 1 Au d 1 175 0.818951 2 Au d 1 + 67 0.748815 1 Au d -1 178 -0.748815 2 Au d -1 + 72 -0.567226 1 Au d -1 183 0.567226 2 Au d -1 Vector 175 Occ=0.000000D+00 E= 1.486205D+01 Symmetry=eg - MO Center= -3.8D-18, 1.3D-17, 2.8D-11, r^2= 1.9D+00 + MO Center= 5.5D-19, -4.3D-19, 2.4D-11, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.256237 1 Au d -1 178 1.256237 2 Au d -1 - 72 -0.957229 1 Au d -1 183 -0.957229 2 Au d -1 - 62 -0.853063 1 Au d -1 173 -0.853063 2 Au d -1 - 69 0.662758 1 Au d 1 180 0.662758 2 Au d 1 - 77 0.537739 1 Au d -1 188 0.537739 2 Au d -1 + 67 1.250738 1 Au d -1 178 1.250738 2 Au d -1 + 72 -0.953039 1 Au d -1 183 -0.953039 2 Au d -1 + 62 -0.849329 1 Au d -1 173 -0.849329 2 Au d -1 + 69 0.673079 1 Au d 1 180 0.673079 2 Au d 1 + 77 0.535385 1 Au d -1 188 0.535385 2 Au d -1 Vector 176 Occ=0.000000D+00 E= 1.486205D+01 Symmetry=eg - MO Center= 2.3D-16, 1.3D-16, -5.3D-12, r^2= 1.9D+00 + MO Center= -9.5D-16, -5.1D-16, -7.7D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.256237 1 Au d 1 180 1.256237 2 Au d 1 - 74 -0.957229 1 Au d 1 185 -0.957229 2 Au d 1 - 64 -0.853063 1 Au d 1 175 -0.853063 2 Au d 1 - 67 -0.662758 1 Au d -1 178 -0.662758 2 Au d -1 - 79 0.537739 1 Au d 1 190 0.537739 2 Au d 1 + 69 1.250738 1 Au d 1 180 1.250738 2 Au d 1 + 74 -0.953039 1 Au d 1 185 -0.953039 2 Au d 1 + 64 -0.849329 1 Au d 1 175 -0.849329 2 Au d 1 + 67 -0.673079 1 Au d -1 178 -0.673079 2 Au d -1 + 79 0.535385 1 Au d 1 190 0.535385 2 Au d 1 Vector 177 Occ=0.000000D+00 E= 1.487317D+01 Symmetry=a1g - MO Center= 1.9D-17, -1.8D-17, 4.5D-12, r^2= 1.9D+00 + MO Center= -1.9D-16, 9.5D-17, 2.1D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.424332 1 Au d 0 179 1.424332 2 Au d 0 @@ -2427,7 +2468,7 @@ task dft 83 -0.326112 1 Au d 0 194 -0.326112 2 Au d 0 Vector 178 Occ=0.000000D+00 E= 1.491207D+01 Symmetry=a2u - MO Center= -2.3D-16, -1.2D-16, -4.5D-12, r^2= 1.8D+00 + MO Center= 9.6D-16, 5.1D-16, -2.1D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.422125 1 Au d 0 179 -1.422125 2 Au d 0 @@ -2437,67 +2478,67 @@ task dft 83 -0.425032 1 Au d 0 194 0.425032 2 Au d 0 Vector 179 Occ=0.000000D+00 E= 1.888989D+01 Symmetry=a1g - MO Center= 1.9D-15, 3.4D-15, 3.2D-12, r^2= 1.9D+00 + MO Center= 4.9D-17, -4.0D-17, -9.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.867191 1 Au s 123 8.867191 2 Au s - 13 -7.945248 1 Au s 124 -7.945248 2 Au s - 11 -6.637503 1 Au s 122 -6.637503 2 Au s - 14 5.534527 1 Au s 125 5.534527 2 Au s - 15 -3.284646 1 Au s 126 -3.284646 2 Au s + 13 -7.945249 1 Au s 124 -7.945249 2 Au s + 11 -6.637502 1 Au s 122 -6.637502 2 Au s + 14 5.534528 1 Au s 125 5.534528 2 Au s + 15 -3.284647 1 Au s 126 -3.284647 2 Au s - Vector 180 Occ=0.000000D+00 E= 1.923764D+01 Symmetry=a2u - MO Center= -1.9D-18, -1.2D-18, -3.2D-12, r^2= 2.0D+00 + Vector 180 Occ=0.000000D+00 E= 1.923763D+01 Symmetry=a2u + MO Center= 2.5D-19, -1.9D-19, 1.2D-13, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.105738 1 Au s 123 -9.105738 2 Au s + 12 9.105737 1 Au s 123 -9.105737 2 Au s 13 -8.448594 1 Au s 124 8.448594 2 Au s - 11 -6.714236 1 Au s 122 6.714236 2 Au s + 11 -6.714235 1 Au s 122 6.714235 2 Au s 14 6.379241 1 Au s 125 -6.379241 2 Au s - 15 -4.692934 1 Au s 126 4.692934 2 Au s + 15 -4.692935 1 Au s 126 4.692935 2 Au s Vector 181 Occ=0.000000D+00 E= 3.665218D+01 Symmetry=eu - MO Center= 9.7D-18, 2.0D-17, 1.7D-17, r^2= 1.7D+00 + MO Center= -8.0D-16, 4.5D-16, -1.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -2.432323 1 Au py 145 -2.432323 2 Au py - 31 2.321002 1 Au py 142 2.321002 2 Au py - 37 1.755489 1 Au py 148 1.755489 2 Au py - 28 -1.160917 1 Au py 33 -1.165301 1 Au px - 139 -1.160917 2 Au py 144 -1.165301 2 Au px + 33 -2.349623 1 Au px 144 -2.349623 2 Au px + 30 2.242088 1 Au px 141 2.242088 2 Au px + 36 1.695802 1 Au px 147 1.695802 2 Au px + 34 1.324157 1 Au py 145 1.324157 2 Au py + 31 -1.263554 1 Au py 142 -1.263554 2 Au py Vector 182 Occ=0.000000D+00 E= 3.665218D+01 Symmetry=eu - MO Center= 8.7D-18, -4.2D-18, 7.6D-16, r^2= 1.7D+00 + MO Center= -2.6D-18, -4.7D-18, -1.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -2.432323 1 Au px 144 -2.432323 2 Au px - 30 2.321002 1 Au px 141 2.321002 2 Au px - 36 1.755489 1 Au px 147 1.755489 2 Au px - 27 -1.160917 1 Au px 34 1.165301 1 Au py - 138 -1.160917 2 Au px 145 1.165301 2 Au py + 34 -2.349623 1 Au py 145 -2.349623 2 Au py + 31 2.242088 1 Au py 142 2.242088 2 Au py + 37 1.695802 1 Au py 148 1.695802 2 Au py + 33 -1.324157 1 Au px 144 -1.324157 2 Au px + 30 1.263554 1 Au px 141 1.263554 2 Au px Vector 183 Occ=0.000000D+00 E= 3.669717D+01 Symmetry=eg - MO Center= 2.8D-17, -4.9D-17, -7.6D-16, r^2= 1.7D+00 + MO Center= 3.9D-16, 2.8D-16, 1.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -2.206180 1 Au py 145 2.206180 2 Au py - 31 2.101894 1 Au py 142 -2.101894 2 Au py - 37 1.599377 1 Au py 148 -1.599377 2 Au py - 33 1.562206 1 Au px 144 -1.562206 2 Au px - 30 -1.488361 1 Au px 141 1.488361 2 Au px + 33 -2.193441 1 Au px 144 2.193441 2 Au px + 30 2.089757 1 Au px 141 -2.089757 2 Au px + 36 1.590142 1 Au px 147 -1.590142 2 Au px + 34 -1.580043 1 Au py 145 1.580043 2 Au py + 31 1.505354 1 Au py 142 -1.505354 2 Au py Vector 184 Occ=0.000000D+00 E= 3.669717D+01 Symmetry=eg - MO Center= -1.3D-17, -9.3D-18, 9.6D-16, r^2= 1.7D+00 + MO Center= 2.1D-18, 5.8D-18, 3.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -2.206180 1 Au px 144 2.206180 2 Au px - 30 2.101894 1 Au px 141 -2.101894 2 Au px - 36 1.599377 1 Au px 147 -1.599377 2 Au px - 34 -1.562206 1 Au py 145 1.562206 2 Au py - 31 1.488361 1 Au py 142 -1.488361 2 Au py + 34 -2.193441 1 Au py 145 2.193441 2 Au py + 31 2.089757 1 Au py 142 -2.089757 2 Au py + 37 1.590142 1 Au py 148 -1.590142 2 Au py + 33 1.580043 1 Au px 144 -1.580043 2 Au px + 30 -1.505354 1 Au px 141 1.505354 2 Au px Vector 185 Occ=0.000000D+00 E= 3.670342D+01 Symmetry=a1g - MO Center= 4.7D-19, 8.9D-18, -1.9D-12, r^2= 1.7D+00 + MO Center= 3.7D-18, 1.6D-18, -5.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.705629 1 Au pz 146 2.705629 2 Au pz @@ -2507,7 +2548,7 @@ task dft 41 -1.203273 1 Au pz 152 1.203273 2 Au pz Vector 186 Occ=0.000000D+00 E= 3.682492D+01 Symmetry=a2u - MO Center= -1.0D-19, -6.8D-21, 1.9D-12, r^2= 1.7D+00 + MO Center= -1.7D-19, 2.5D-20, 5.1D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.720427 1 Au pz 146 -2.720427 2 Au pz @@ -2516,28 +2557,28 @@ task dft 29 -1.287923 1 Au pz 140 -1.287923 2 Au pz 41 -1.233111 1 Au pz 152 -1.233111 2 Au pz - Vector 187 Occ=0.000000D+00 E= 8.752386D+01 Symmetry=a1g - MO Center= 2.5D-19, -8.1D-19, -1.8D-15, r^2= 1.7D+00 + Vector 187 Occ=0.000000D+00 E= 8.752384D+01 Symmetry=a1g + MO Center= -6.8D-18, -1.1D-17, -8.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.706371 1 Au s 121 8.706371 2 Au s - 11 -8.078543 1 Au s 122 -8.078543 2 Au s - 9 -6.263618 1 Au s 120 -6.263618 2 Au s + 11 -8.078544 1 Au s 122 -8.078544 2 Au s + 9 -6.263617 1 Au s 120 -6.263617 2 Au s 12 5.919110 1 Au s 123 5.919110 2 Au s 13 -3.863459 1 Au s 124 -3.863459 2 Au s - Vector 188 Occ=0.000000D+00 E= 8.783001D+01 Symmetry=a2u - MO Center= -6.1D-21, 6.8D-21, 6.4D-14, r^2= 1.7D+00 + Vector 188 Occ=0.000000D+00 E= 8.782999D+01 Symmetry=a2u + MO Center= 2.5D-19, 3.1D-19, 4.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.745571 1 Au s 121 -8.745571 2 Au s 11 -8.169370 1 Au s 122 8.169370 2 Au s 9 -6.273840 1 Au s 120 6.273840 2 Au s - 12 6.079636 1 Au s 123 -6.079636 2 Au s + 12 6.079637 1 Au s 123 -6.079637 2 Au s 13 -4.112071 1 Au s 124 4.112071 2 Au s Vector 189 Occ=0.000000D+00 E= 8.962619D+01 Symmetry=b2g - MO Center= -5.9D-20, 3.6D-19, 7.6D-16, r^2= 1.6D+00 + MO Center= 4.4D-18, -8.0D-18, 2.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.259191 1 Au d -2 167 1.259191 2 Au d -2 @@ -2547,7 +2588,7 @@ task dft 71 -0.316831 1 Au d -2 182 -0.316831 2 Au d -2 Vector 190 Occ=0.000000D+00 E= 8.962619D+01 Symmetry=b1g - MO Center= 3.1D-18, -2.9D-18, 2.8D-16, r^2= 1.6D+00 + MO Center= -3.1D-17, -2.6D-17, 1.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.259191 1 Au d 2 171 1.259191 2 Au d 2 @@ -2557,7 +2598,7 @@ task dft 75 -0.316831 1 Au d 2 186 -0.316831 2 Au d 2 Vector 191 Occ=0.000000D+00 E= 8.963868D+01 Symmetry=b1u - MO Center= -8.3D-19, 6.7D-19, -6.3D-17, r^2= 1.6D+00 + MO Center= -1.6D-18, -3.1D-18, -2.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.259329 1 Au d -2 167 -1.259329 2 Au d -2 @@ -2567,7 +2608,7 @@ task dft 71 -0.319058 1 Au d -2 182 0.319058 2 Au d -2 Vector 192 Occ=0.000000D+00 E= 8.963868D+01 Symmetry=b2u - MO Center= 3.2D-18, 4.8D-18, -1.1D-15, r^2= 1.6D+00 + MO Center= -2.9D-18, -4.4D-18, -4.3D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.259329 1 Au d 2 171 -1.259329 2 Au d 2 @@ -2577,47 +2618,47 @@ task dft 75 -0.319058 1 Au d 2 186 0.319058 2 Au d 2 Vector 193 Occ=0.000000D+00 E= 8.964381D+01 Symmetry=eu - MO Center= 9.1D-18, 6.3D-17, -1.2D-10, r^2= 1.6D+00 + MO Center= 3.3D-18, -6.1D-19, 2.5D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 1.246730 1 Au d -1 168 -1.246730 2 Au d -1 - 62 -1.053009 1 Au d -1 173 1.053009 2 Au d -1 - 52 -0.754609 1 Au d -1 163 0.754609 2 Au d -1 - 67 0.614998 1 Au d -1 178 -0.614998 2 Au d -1 - 72 -0.316720 1 Au d -1 183 0.316720 2 Au d -1 + 59 1.237584 1 Au d 1 170 -1.237584 2 Au d 1 + 64 -1.045284 1 Au d 1 175 1.045284 2 Au d 1 + 54 -0.749073 1 Au d 1 165 0.749073 2 Au d 1 + 69 0.610486 1 Au d 1 180 -0.610486 2 Au d 1 + 74 -0.314396 1 Au d 1 185 0.314396 2 Au d 1 Vector 194 Occ=0.000000D+00 E= 8.964381D+01 Symmetry=eu - MO Center= 2.8D-17, -4.0D-18, 2.0D-11, r^2= 1.6D+00 + MO Center= 2.5D-18, 1.3D-17, -2.8D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 1.246730 1 Au d 1 170 -1.246730 2 Au d 1 - 64 -1.053009 1 Au d 1 175 1.053009 2 Au d 1 - 54 -0.754609 1 Au d 1 165 0.754609 2 Au d 1 - 69 0.614998 1 Au d 1 180 -0.614998 2 Au d 1 - 74 -0.316720 1 Au d 1 185 0.316720 2 Au d 1 + 57 1.237584 1 Au d -1 168 -1.237584 2 Au d -1 + 62 -1.045284 1 Au d -1 173 1.045284 2 Au d -1 + 52 -0.749073 1 Au d -1 163 0.749073 2 Au d -1 + 67 0.610486 1 Au d -1 178 -0.610486 2 Au d -1 + 72 -0.314396 1 Au d -1 183 0.314396 2 Au d -1 Vector 195 Occ=0.000000D+00 E= 8.965811D+01 Symmetry=eg - MO Center= -6.0D-19, -3.5D-19, -1.7D-11, r^2= 1.6D+00 + MO Center= 1.4D-16, -2.3D-16, 2.9D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 1.087939 1 Au d 1 170 1.087939 2 Au d 1 - 64 -0.919287 1 Au d 1 175 -0.919287 2 Au d 1 - 54 -0.658408 1 Au d 1 165 -0.658408 2 Au d 1 - 57 -0.634685 1 Au d -1 168 -0.634685 2 Au d -1 - 62 0.536296 1 Au d -1 69 0.537715 1 Au d 1 + 57 1.082052 1 Au d -1 168 1.082052 2 Au d -1 + 62 -0.914313 1 Au d -1 173 -0.914313 2 Au d -1 + 52 -0.654845 1 Au d -1 163 -0.654845 2 Au d -1 + 59 0.644670 1 Au d 1 170 0.644670 2 Au d 1 + 64 -0.544734 1 Au d 1 175 -0.544734 2 Au d 1 Vector 196 Occ=0.000000D+00 E= 8.965811D+01 Symmetry=eg - MO Center= 5.1D-19, -8.7D-19, 1.2D-10, r^2= 1.6D+00 + MO Center= 1.5D-18, 9.1D-19, -2.6D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 1.087939 1 Au d -1 168 1.087939 2 Au d -1 - 62 -0.919287 1 Au d -1 173 -0.919287 2 Au d -1 - 52 -0.658408 1 Au d -1 163 -0.658408 2 Au d -1 - 59 0.634685 1 Au d 1 170 0.634685 2 Au d 1 - 64 -0.536296 1 Au d 1 67 0.537715 1 Au d -1 + 59 1.082052 1 Au d 1 170 1.082052 2 Au d 1 + 64 -0.914313 1 Au d 1 175 -0.914313 2 Au d 1 + 54 -0.654845 1 Au d 1 165 -0.654845 2 Au d 1 + 57 -0.644670 1 Au d -1 168 -0.644670 2 Au d -1 + 62 0.544734 1 Au d -1 173 0.544734 2 Au d -1 Vector 197 Occ=0.000000D+00 E= 8.967496D+01 Symmetry=a1g - MO Center= 7.5D-17, 1.3D-16, 8.1D-11, r^2= 1.6D+00 + MO Center= 1.4D-16, 2.3D-16, 3.1D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.259554 1 Au d 0 169 1.259554 2 Au d 0 @@ -2627,67 +2668,67 @@ task dft 73 -0.327398 1 Au d 0 184 -0.327398 2 Au d 0 Vector 198 Occ=0.000000D+00 E= 8.968049D+01 Symmetry=a2u - MO Center= 1.0D-19, 1.0D-19, -8.1D-11, r^2= 1.6D+00 + MO Center= 7.9D-20, -2.4D-19, -3.1D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.258915 1 Au d 0 169 -1.258915 2 Au d 0 63 -1.064435 1 Au d 0 174 1.064435 2 Au d 0 53 -0.761724 1 Au d 0 164 0.761724 2 Au d 0 68 0.623879 1 Au d 0 179 -0.623879 2 Au d 0 - 10 -0.329521 1 Au s 121 0.329521 2 Au s + 10 -0.329518 1 Au s 121 0.329518 2 Au s Vector 199 Occ=0.000000D+00 E= 2.171777D+02 Symmetry=eu - MO Center= -2.0D-15, -3.5D-15, 5.0D-11, r^2= 1.6D+00 + MO Center= -1.4D-16, -2.0D-16, 1.3D-13, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 2.158152 1 Au py 139 2.158152 2 Au py - 25 -1.889270 1 Au py 136 -1.889270 2 Au py - 31 -1.606973 1 Au py 142 -1.606973 2 Au py - 27 1.258013 1 Au px 138 1.258013 2 Au px - 24 -1.101278 1 Au px 135 -1.101278 2 Au px + 28 2.038003 1 Au py 139 2.038003 2 Au py + 25 -1.784090 1 Au py 136 -1.784090 2 Au py + 31 -1.517509 1 Au py 142 -1.517509 2 Au py + 27 1.444561 1 Au px 138 1.444561 2 Au px + 24 -1.264584 1 Au px 135 -1.264584 2 Au px Vector 200 Occ=0.000000D+00 E= 2.171777D+02 Symmetry=eu - MO Center= -2.4D-19, 1.4D-19, 1.2D-16, r^2= 1.6D+00 + MO Center= 5.8D-18, -4.1D-18, -3.6D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 2.158152 1 Au px 138 2.158152 2 Au px - 24 -1.889270 1 Au px 135 -1.889270 2 Au px - 30 -1.606973 1 Au px 141 -1.606973 2 Au px - 28 -1.258013 1 Au py 139 -1.258013 2 Au py - 25 1.101278 1 Au py 136 1.101278 2 Au py + 27 2.038003 1 Au px 138 2.038003 2 Au px + 24 -1.784090 1 Au px 135 -1.784090 2 Au px + 30 -1.517509 1 Au px 141 -1.517509 2 Au px + 28 -1.444561 1 Au py 139 -1.444561 2 Au py + 25 1.264584 1 Au py 136 1.264584 2 Au py Vector 201 Occ=0.000000D+00 E= 2.172077D+02 Symmetry=eg - MO Center= -5.4D-16, 7.6D-16, -5.4D-12, r^2= 1.6D+00 + MO Center= -1.8D-17, -1.3D-17, 1.4D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 2.028581 1 Au py 139 -2.028581 2 Au py - 25 -1.775492 1 Au py 136 1.775492 2 Au py - 31 -1.511322 1 Au py 142 1.511322 2 Au py - 27 -1.458971 1 Au px 138 1.458971 2 Au px - 24 1.276947 1 Au px 135 -1.276947 2 Au px + 27 2.016023 1 Au px 138 -2.016023 2 Au px + 24 -1.764501 1 Au px 135 1.764501 2 Au px + 30 -1.501966 1 Au px 141 1.501966 2 Au px + 28 1.476275 1 Au py 139 -1.476275 2 Au py + 25 -1.292093 1 Au py 136 1.292093 2 Au py Vector 202 Occ=0.000000D+00 E= 2.172077D+02 Symmetry=eg - MO Center= -5.4D-18, -3.9D-18, -4.4D-11, r^2= 1.6D+00 + MO Center= 7.7D-19, -1.0D-18, 3.4D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 2.028581 1 Au px 138 -2.028581 2 Au px - 24 -1.775492 1 Au px 135 1.775492 2 Au px - 30 -1.511322 1 Au px 141 1.511322 2 Au px - 28 1.458971 1 Au py 139 -1.458971 2 Au py - 25 -1.276947 1 Au py 136 1.276947 2 Au py + 28 2.016023 1 Au py 139 -2.016023 2 Au py + 25 -1.764501 1 Au py 136 1.764501 2 Au py + 31 -1.501966 1 Au py 142 1.501966 2 Au py + 27 -1.476275 1 Au px 138 1.476275 2 Au px + 24 1.292093 1 Au px 135 -1.292093 2 Au px Vector 203 Occ=0.000000D+00 E= 2.172185D+02 Symmetry=a1g - MO Center= 2.5D-21, 1.2D-19, 6.4D-14, r^2= 1.6D+00 + MO Center= 2.8D-19, 5.7D-20, -3.5D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.499008 1 Au pz 140 -2.499008 2 Au pz - 26 -2.187072 1 Au pz 137 2.187072 2 Au pz + 26 -2.187073 1 Au pz 137 2.187073 2 Au pz 32 -1.862191 1 Au pz 143 1.862191 2 Au pz 35 1.151367 1 Au pz 146 -1.151367 2 Au pz 23 0.731592 1 Au pz 134 -0.731592 2 Au pz Vector 204 Occ=0.000000D+00 E= 2.172923D+02 Symmetry=a2u - MO Center= 1.1D-19, 9.8D-20, -6.6D-14, r^2= 1.6D+00 + MO Center= 1.9D-17, 1.4D-17, 4.5D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.500709 1 Au pz 140 2.500709 2 Au pz @@ -2696,68 +2737,68 @@ task dft 35 1.157696 1 Au pz 146 1.157696 2 Au pz 23 0.731604 1 Au pz 134 0.731604 2 Au pz - Vector 205 Occ=0.000000D+00 E= 3.854692D+02 Symmetry=a1g - MO Center= -6.5D-21, 9.7D-21, -6.2D-13, r^2= 1.6D+00 + Vector 205 Occ=0.000000D+00 E= 3.854691D+02 Symmetry=a1g + MO Center= 3.2D-21, 4.2D-21, -9.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -7.950133 1 Au s 120 -7.950133 2 Au s - 8 7.872493 1 Au s 119 7.872493 2 Au s + 8 7.872492 1 Au s 119 7.872492 2 Au s 10 6.070389 1 Au s 121 6.070389 2 Au s - 7 -4.713363 1 Au s 118 -4.713363 2 Au s - 11 -4.081063 1 Au s 122 -4.081063 2 Au s + 7 -4.713361 1 Au s 118 -4.713361 2 Au s + 11 -4.081064 1 Au s 122 -4.081064 2 Au s - Vector 206 Occ=0.000000D+00 E= 3.857353D+02 Symmetry=a2u - MO Center= -2.3D-22, 1.7D-22, 6.8D-13, r^2= 1.6D+00 + Vector 206 Occ=0.000000D+00 E= 3.857352D+02 Symmetry=a2u + MO Center= 1.9D-20, -1.4D-20, 4.9D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -7.967548 1 Au s 120 7.967548 2 Au s 8 7.879812 1 Au s 119 -7.879812 2 Au s - 10 6.101567 1 Au s 121 -6.101567 2 Au s - 7 -4.715201 1 Au s 118 4.715201 2 Au s + 10 6.101568 1 Au s 121 -6.101568 2 Au s + 7 -4.715200 1 Au s 118 4.715200 2 Au s 11 -4.130073 1 Au s 122 4.130073 2 Au s Vector 207 Occ=0.000000D+00 E= 1.113536D+03 Symmetry=eu - MO Center= -5.8D-19, -1.0D-18, 4.7D-16, r^2= 1.6D+00 + MO Center= 8.1D-19, 1.1D-18, 4.2D-13, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.652581 1 Au py 133 1.652581 2 Au py - 25 -1.549307 1 Au py 136 -1.549307 2 Au py - 28 1.037007 1 Au py 139 1.037007 2 Au py - 21 0.935431 1 Au px 132 0.935431 2 Au px - 19 -0.928895 1 Au py 130 -0.928895 2 Au py + 22 1.545544 1 Au py 133 1.545544 2 Au py + 25 -1.448959 1 Au py 136 -1.448959 2 Au py + 21 1.103335 1 Au px 132 1.103335 2 Au px + 24 -1.034385 1 Au px 135 -1.034385 2 Au px + 28 0.969841 1 Au py 139 0.969841 2 Au py Vector 208 Occ=0.000000D+00 E= 1.113536D+03 Symmetry=eu - MO Center= 6.1D-17, -3.5D-17, 1.0D-11, r^2= 1.6D+00 + MO Center= 1.4D-19, -9.9D-20, -2.7D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.652581 1 Au px 132 1.652581 2 Au px - 24 -1.549307 1 Au px 135 -1.549307 2 Au px - 27 1.037007 1 Au px 138 1.037007 2 Au px - 22 -0.935431 1 Au py 133 -0.935431 2 Au py - 18 -0.928895 1 Au px 129 -0.928895 2 Au px + 21 1.545544 1 Au px 132 1.545544 2 Au px + 24 -1.448959 1 Au px 135 -1.448959 2 Au px + 22 -1.103335 1 Au py 133 -1.103335 2 Au py + 25 1.034385 1 Au py 136 1.034385 2 Au py + 27 0.969841 1 Au px 138 0.969841 2 Au px Vector 209 Occ=0.000000D+00 E= 1.113558D+03 Symmetry=eg - MO Center= 3.2D-19, -4.3D-19, 7.8D-12, r^2= 1.6D+00 + MO Center= 5.6D-20, 4.3D-20, -2.5D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.521581 1 Au py 133 -1.521581 2 Au py - 25 -1.426589 1 Au py 136 1.426589 2 Au py - 21 -1.136255 1 Au px 132 1.136255 2 Au px - 24 1.065320 1 Au px 135 -1.065320 2 Au px - 28 0.955048 1 Au py 139 -0.955048 2 Au py + 21 1.510950 1 Au px 132 -1.510950 2 Au px + 24 -1.416623 1 Au px 135 1.416623 2 Au px + 22 1.150353 1 Au py 133 -1.150353 2 Au py + 25 -1.078537 1 Au py 136 1.078537 2 Au py + 27 0.948376 1 Au px 138 -0.948376 2 Au px Vector 210 Occ=0.000000D+00 E= 1.113558D+03 Symmetry=eg - MO Center= -1.7D-17, -1.3D-17, -1.8D-11, r^2= 1.6D+00 + MO Center= 3.3D-19, -4.4D-19, 5.1D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.521581 1 Au px 132 -1.521581 2 Au px - 24 -1.426589 1 Au px 135 1.426589 2 Au px - 22 1.136255 1 Au py 133 -1.136255 2 Au py - 25 -1.065320 1 Au py 136 1.065320 2 Au py - 27 0.955048 1 Au px 138 -0.955048 2 Au px + 22 1.510950 1 Au py 133 -1.510950 2 Au py + 25 -1.416623 1 Au py 136 1.416623 2 Au py + 21 -1.150353 1 Au px 132 1.150353 2 Au px + 24 1.078537 1 Au px 135 -1.078537 2 Au px + 28 0.948376 1 Au py 139 -0.948376 2 Au py Vector 211 Occ=0.000000D+00 E= 1.113566D+03 Symmetry=a1g - MO Center= -5.6D-21, 2.7D-21, -4.5D-16, r^2= 1.6D+00 + MO Center= -7.7D-20, 5.3D-20, -1.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.899045 1 Au pz 134 -1.899045 2 Au pz @@ -2767,7 +2808,7 @@ task dft 32 -0.715107 1 Au pz 143 0.715107 2 Au pz Vector 212 Occ=0.000000D+00 E= 1.113617D+03 Symmetry=a2u - MO Center= 7.4D-18, 5.5D-18, 2.9D-16, r^2= 1.6D+00 + MO Center= -7.5D-21, 4.7D-21, 4.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.899189 1 Au pz 134 1.899189 2 Au pz @@ -2777,7 +2818,7 @@ task dft 32 -0.716492 1 Au pz 143 -0.716492 2 Au pz Vector 213 Occ=0.000000D+00 E= 1.412636D+03 Symmetry=a1g - MO Center= 3.0D-18, -1.7D-18, -5.4D-15, r^2= 1.6D+00 + MO Center= 2.2D-20, -1.3D-20, -5.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.781949 1 Au s 118 7.781949 2 Au s @@ -2786,93 +2827,93 @@ task dft 9 4.640397 1 Au s 120 4.640397 2 Au s 10 -3.029232 1 Au s 121 -3.029232 2 Au s - Vector 214 Occ=0.000000D+00 E= 1.412867D+03 Symmetry=a2u - MO Center= 4.6D-19, 3.5D-19, -8.8D-15, r^2= 1.6D+00 + Vector 214 Occ=0.000000D+00 E= 1.412866D+03 Symmetry=a2u + MO Center= 9.2D-22, -6.8D-22, -1.6D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 7.785084 1 Au s 118 -7.785084 2 Au s - 8 -6.637928 1 Au s 119 6.637928 2 Au s + 7 7.785085 1 Au s 118 -7.785085 2 Au s + 8 -6.637929 1 Au s 119 6.637929 2 Au s 6 -6.049877 1 Au s 117 6.049877 2 Au s 9 4.650682 1 Au s 120 -4.650682 2 Au s - 10 -3.044882 1 Au s 121 3.044882 2 Au s + 10 -3.044883 1 Au s 121 3.044883 2 Au s - Vector 215 Occ=0.000000D+00 E= 4.358480D+03 Symmetry=a1g - MO Center= 7.6D-21, -3.3D-21, 4.7D-15, r^2= 1.6D+00 + Vector 215 Occ=0.000000D+00 E= 4.358479D+03 Symmetry=a1g + MO Center= -1.9D-22, 4.1D-23, -7.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.193815 1 Au s 117 7.193815 2 Au s - 5 -6.446661 1 Au s 116 -6.446661 2 Au s + 5 -6.446660 1 Au s 116 -6.446660 2 Au s 7 -5.632270 1 Au s 118 -5.632270 2 Au s - 8 3.798677 1 Au s 119 3.798677 2 Au s - 4 2.962299 1 Au s 115 2.962299 2 Au s + 8 3.798678 1 Au s 119 3.798678 2 Au s + 4 2.962297 1 Au s 115 2.962297 2 Au s Vector 216 Occ=0.000000D+00 E= 4.358681D+03 Symmetry=a2u - MO Center= 2.1D-23, 1.8D-23, -3.9D-14, r^2= 1.6D+00 + MO Center= -3.6D-24, 1.5D-24, 3.5D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 7.195070 1 Au s 117 -7.195070 2 Au s - 5 -6.447131 1 Au s 116 6.447131 2 Au s + 6 7.195069 1 Au s 117 -7.195069 2 Au s + 5 -6.447130 1 Au s 116 6.447130 2 Au s 7 -5.634574 1 Au s 118 5.634574 2 Au s - 8 3.802300 1 Au s 119 -3.802300 2 Au s - 4 2.962384 1 Au s 115 -2.962384 2 Au s + 8 3.802301 1 Au s 119 -3.802301 2 Au s + 4 2.962382 1 Au s 115 -2.962382 2 Au s - Vector 217 Occ=0.000000D+00 E= 1.194617D+04 Symmetry=a1g - MO Center= 4.0D-21, -2.3D-21, -9.6D-15, r^2= 1.6D+00 + Vector 217 Occ=0.000000D+00 E= 1.194616D+04 Symmetry=a1g + MO Center= -2.1D-25, 7.3D-27, -5.0D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -6.489861 1 Au s 116 -6.489861 2 Au s - 4 6.162282 1 Au s 115 6.162282 2 Au s - 6 4.914744 1 Au s 117 4.914744 2 Au s - 7 -3.276543 1 Au s 118 -3.276543 2 Au s - 3 -2.939364 1 Au s 114 -2.939364 2 Au s + 5 -6.489862 1 Au s 116 -6.489862 2 Au s + 4 6.162283 1 Au s 115 6.162283 2 Au s + 6 4.914745 1 Au s 117 4.914745 2 Au s + 7 -3.276544 1 Au s 118 -3.276544 2 Au s + 3 -2.939365 1 Au s 114 -2.939365 2 Au s - Vector 218 Occ=0.000000D+00 E= 1.194635D+04 Symmetry=a2u - MO Center= -3.2D-23, -2.4D-23, -3.1D-14, r^2= 1.6D+00 + Vector 218 Occ=0.000000D+00 E= 1.194634D+04 Symmetry=a2u + MO Center= 7.0D-25, -4.9D-25, -1.7D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -6.490350 1 Au s 116 6.490350 2 Au s - 4 6.162476 1 Au s 115 -6.162476 2 Au s - 6 4.915611 1 Au s 117 -4.915611 2 Au s - 7 -3.277887 1 Au s 118 3.277887 2 Au s - 3 -2.939399 1 Au s 114 2.939399 2 Au s + 5 -6.490351 1 Au s 116 6.490351 2 Au s + 4 6.162477 1 Au s 115 -6.162477 2 Au s + 6 4.915612 1 Au s 117 -4.915612 2 Au s + 7 -3.277888 1 Au s 118 3.277888 2 Au s + 3 -2.939400 1 Au s 114 2.939400 2 Au s Vector 219 Occ=0.000000D+00 E= 3.004233D+04 Symmetry=a1g - MO Center= 1.2D-24, -2.4D-25, 1.1D-09, r^2= 1.6D+00 + MO Center= 5.3D-26, 2.0D-26, 2.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.711155 1 Au s 115 -5.711155 2 Au s - 3 5.371917 1 Au s 114 5.371917 2 Au s + 4 -5.711153 1 Au s 115 -5.711153 2 Au s + 3 5.371914 1 Au s 114 5.371914 2 Au s 5 4.339772 1 Au s 116 4.339772 2 Au s 6 -2.907237 1 Au s 117 -2.907237 2 Au s - 2 -2.335162 1 Au s 113 -2.335162 2 Au s + 2 -2.335160 1 Au s 113 -2.335160 2 Au s - Vector 220 Occ=0.000000D+00 E= 3.004249D+04 Symmetry=a2u - MO Center= -3.5D-26, 1.1D-26, -1.1D-09, r^2= 1.6D+00 + Vector 220 Occ=0.000000D+00 E= 3.004248D+04 Symmetry=a2u + MO Center= -3.7D-25, 3.1D-25, -2.0D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.711341 1 Au s 115 5.711341 2 Au s - 3 5.371990 1 Au s 114 -5.371990 2 Au s + 4 -5.711340 1 Au s 115 5.711340 2 Au s + 3 5.371988 1 Au s 114 -5.371988 2 Au s 5 4.340102 1 Au s 116 -4.340102 2 Au s 6 -2.907749 1 Au s 117 2.907749 2 Au s - 2 -2.335174 1 Au s 113 2.335174 2 Au s + 2 -2.335172 1 Au s 113 2.335172 2 Au s - Vector 221 Occ=0.000000D+00 E= 8.798141D+04 Symmetry=a1g - MO Center= 2.1D-27, -3.9D-27, -8.1D-16, r^2= 1.6D+00 + Vector 221 Occ=0.000000D+00 E= 8.798102D+04 Symmetry=a1g + MO Center= -1.1D-25, 6.9D-27, -4.8D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.068224 1 Au s 114 4.068224 2 Au s - 4 -3.363891 1 Au s 115 -3.363891 2 Au s - 2 -3.257351 1 Au s 113 -3.257351 2 Au s + 3 4.068227 1 Au s 114 4.068227 2 Au s + 4 -3.363892 1 Au s 115 -3.363892 2 Au s + 2 -3.257353 1 Au s 113 -3.257353 2 Au s 5 2.370321 1 Au s 116 2.370321 2 Au s 6 -1.580502 1 Au s 117 -1.580502 2 Au s - Vector 222 Occ=0.000000D+00 E= 8.798155D+04 Symmetry=a2u - MO Center= 1.4D-27, 5.5D-27, -2.1D-15, r^2= 1.6D+00 + Vector 222 Occ=0.000000D+00 E= 8.798117D+04 Symmetry=a2u + MO Center= 5.5D-26, 1.6D-26, -4.2D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.068280 1 Au s 114 -4.068280 2 Au s - 4 -3.364000 1 Au s 115 3.364000 2 Au s - 2 -3.257369 1 Au s 113 3.257369 2 Au s + 3 4.068283 1 Au s 114 -4.068283 2 Au s + 4 -3.364001 1 Au s 115 3.364001 2 Au s + 2 -3.257371 1 Au s 113 3.257371 2 Au s 5 2.370500 1 Au s 116 -2.370500 2 Au s 6 -1.580779 1 Au s 117 1.580779 2 Au s @@ -2894,19 +2935,22 @@ task dft - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -79.000000 -79.000000 158.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -40.562678 -20.281339 -20.281339 0.000000 + 2 2 0 0 -40.562677 -20.281339 -20.281339 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -40.562678 -20.281339 -20.281339 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -40.562677 -20.281339 -20.281339 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -34.390312 -457.998407 -457.998407 881.606502 + 2 0 0 2 -34.390314 -457.998408 -457.998408 881.606502 - Task times cpu: 271.2s wall: 271.2s + Parallel integral file used 497 records with 0 large values + + + Task times cpu: 102.1s wall: 102.1s NWChem Input Module @@ -2919,24 +2963,18 @@ task dft MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 66, address 0x7fb0e2c02718: - type of elements: double precision - number of elements: 33554432 - address of client space: 0x7fb0e2c02780 - index for client space: 17549118067393 - total number of bytes: 268435568 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 20 64 - current total bytes 268435568 0 - maximum total bytes 271003688 32810136 - maximum total K-bytes 271004 32811 - maximum total M-bytes 272 33 + current number of blocks 0 0 + maximum number of blocks 19 60 + current total bytes 0 0 + maximum total bytes 413807272 32238904 + maximum total K-bytes 413808 32239 + maximum total M-bytes 414 33 CITATION @@ -2972,24 +3010,24 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + 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. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 271.3s wall: 271.3s + Total times cpu: 102.6s wall: 102.6s